ciprofloxacin [Ligand Id: 10902] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL8 (Otiprio, Ciloxan, Ciprobay, Cipro, BAYQ3939, BAY-Q-3939, Ciprofloxacin, BAY-O-9867 FREE BASE, Velmonit, Cetraxal, BAY O 9867 FREE BASE, BAY Q 3939)
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  • DNA gyrase subunit A in Escherichia coli K-12 [ChEMBL: CHEMBL1858] [UniProtKB: P0AES4]
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  • DNA gyrase subunit A/DNA gyrase subunit B in Mycobacterium tuberculosis [ChEMBL: CHEMBL3430898] [UniProtKB: P9WG45P9WG47]
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  • H3 receptor/Histamine H3 receptor in Rat [ChEMBL: CHEMBL4124] [GtoPdb: 264] [UniProtKB: Q9QYN8]
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  • Human immunodeficiency virus type 1 integrase in Human immunodeficiency virus 1 [ChEMBL: CHEMBL3471] [UniProtKB: Q7ZJM1]
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  • Multidrug resistance protein mdtK in Escherichia coli (strain K12) [ChEMBL: CHEMBL1681613] [UniProtKB: P37340]
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  • Topoisomerase IV subunit A in S.aureus [ChEMBL: CHEMBL4088] [UniProtKB: P0C1U9]
  • Topoisomerase IV subunit A in Escherichia coli K-12 [ChEMBL: CHEMBL1895] [UniProtKB: P0AFI2]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
CYP3A4/Cytochrome P450 3A4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL340] [GtoPdb: 1337] [UniProtKB: P08684]
ChEMBL null: A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. CYP3A4A is thought to be one of the primary CYP isoforms responsible for retinoic acid metabolism in the skin. Three benchmark agents, liarozole, climbazole, and ketoconazole, were assessed for CYP3A4 inhibition to confirm that the inhibition activity (the IC50 for CYP3A4 inhibition) measured by the assay corresponds to the activity reported by the published literature. The results show that the substituted azole compounds having the specific structure set forth herein are CYP inhibitors, and thus function as RAMBAs. B 5 pIC50 >10000 nM IC50 US-9138393-B2. Cosmetic compositions containing substituted azole and methods for improving the appearance of aging skin (2015)
ChEMBL In vitro CYP3A4 Inhibition Assay: Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute to the elimination of ATRA by catalyzing its 4-hydroxylation in the mammalian liver and skin, including that of humans as well as swine. Applicant evaluated the potential RAMBA activity of several azoles using pig liver microsomes, a rich source of CYP activity, comprising many different CYP 450 isoforms. Therefore, this approach, while a reasonable way to assess CYP inhibitors with broad activities may or may not be the best way to discover RAMBAs with selectivity for the skin, which has a much more narrow complement of CYP expression. As understanding in this area has progressed, a more specific CYP inhibition assay can be used to provide better predictivity of activity in human skin. Nevertheless, this assay may still be used as a general predictor of overall CYP activity. B 5 pIC50 >10000 nM IC50 US-9144538-B2. Cosmetic compositions containing substituted azole and methods for alleviating the signs of photoaged skin (2015)
DNA gyrase in S.aureus (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3038482] [UniProtKB: P0A0K8P20831]
ChEMBL Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay B 4.21 pIC50 62000 nM IC50 J. Med. Chem. (2007) 50: 199-210 [PMID:17228862]
ChEMBL Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition of supercoiling of pBR322 DNA after 60 min by gel electrophoresis assay B 4.21 pIC50 62000 nM IC50 J. Med. Chem. (2011) 54: 3268-3282 [PMID:21425851]
ChEMBL Inhibition of Staphylococcus aureus DNA gyrase by supercoiling assay B 4.21 pIC50 62000 nM IC50 J. Med. Chem. (2011) 54: 3418-3425 [PMID:21443219]
ChEMBL Inhibition of Staphylococcus aureus wild-type DNA gyrase supercoiling activity assessed as effect on conversion of relaxed pBR322 DNA to supercoiled form B 4.21 pIC50 61700 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 2445-2453 [PMID:17502409]
ChEMBL Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase B 4.5 pIC50 31500 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 3011-3014 [PMID:20404126]
ChEMBL Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pBR322 as substrate after 30 mins by agarose gel electrophoresis B 5.32 pIC50 4800 nM IC50 Bioorg Med Chem Lett (2018) 28: 2477-2480 [PMID:29871847]
DNA gyrase in Escherichia coli K-12 (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL2094139] [UniProtKB: P0AES4P0AES6]
ChEMBL Inhibition of Escherichia coli DNA gyrase assessed as reduction in enzyme-mediated DNA supercoiling using relaxed pBR322 substrate incubated for 60 mins by electrophoresis method B 5.28 pIC50 5230 nM IC50 Bioorg. Med. Chem. (2014) 22: 3620-3628 [PMID:24882676]
ChEMBL Inhibitory activity against DNA gyrase enzyme was determined by supercoiling assay with Escherichia coli DNA gyrase B 6.3 pIC50 500 nM IC50 Bioorg. Med. Chem. Lett. (2003) 13: 4229-4233 [PMID:14623007]
ChEMBL Inhibition of Escherichia coli JMtacA/JMtacB DNA gyrase subunit A2B2 S83W mutant using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis B 6.3 pIC50 500 nM IC50 MedChemComm (2016) 7: 1387-1391
ChEMBL Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate B 6.51 pIC50 310 nM IC50 J Med Chem (2018) 61: 3565-3581 [PMID:29596745]
ChEMBL Inhibitory activity against wild type Escherichia coli gyrase B 6.52 pIC50 300 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1272-1276 [PMID:16337791]
ChEMBL Inhibition of DNA gyrase supercoiling in Escherichia coli ATCC 25922 B 6.52 pIC50 300 nM IC50 J. Med. Chem. (2006) 49: 39-42 [PMID:16392790]
ChEMBL Inhibition of reconstituted Escherichia coli DNA gyrase subunit AB assessed as reduction of DNA supercoiling activity using pBR322 DNA substrate B 6.52 pIC50 300 nM IC50 Antimicrob. Agents Chemother. (2008) 52: 1382-1390 [PMID:18268084]
ChEMBL Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluorescenct polarization assay B 6.57 pIC50 270 nM IC50 J. Med. Chem. (2014) 57: 9078-9095 [PMID:25286019]
ChEMBL Inhibition of Escherichia coli DNA gyrase assessed as supercoiled plasmid DNA formation after 30 mins by electrophoretic analysis B 6.7 pIC50 200 nM IC50 J. Med. Chem. (2014) 57: 8398-8420 [PMID:25238443]
ChEMBL Inhibition of Escherichia coli gyrase F 6.7 pIC50 200 nM IC50 J. Med. Chem. (2006) 49: 6435-6438 [PMID:17064062]
ChEMBL Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophoresis B 6.82 pIC50 150 nM IC50 Eur. J. Med. Chem. (2015) 97: 94-103 [PMID:25951434]
ChEMBL Inhibition of Escherichia coli DNA gyrase super-coiling activity using relaxed pNO1 DNA as substrate incubated for 30 mins by fluorescence assay B 6.91 pIC50 122 nM IC50 Eur J Med Chem (2019) 179: 576-590 [PMID:31279292]
DNA gyrase subunit A in Escherichia coli K-12 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1858] [UniProtKB: P0AES4]
ChEMBL Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C mutant B 4.55 pIC50 28000 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 3011-3014 [PMID:20404126]
ChEMBL Inhibition of His tagged Escherichia coli ATCC 25922 DNA gyrase A SD-LY mutant expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduction in enzyme-mediated supercoiling of relaxed plasmid DNA pNO1 after 30 mins in presence of biotinylated TFO1 by fluorescence assay B 5.59 pIC50 2600 nM IC50 J Med Chem (2018) 61: 4456-4475 [PMID:29727185]
ChEMBL Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S mutant B 6 pIC50 1000 nM IC50 Antimicrob. Agents Chemother. (2010) 54: 3011-3014 [PMID:20404126]
ChEMBL Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method B 6 pIC50 1000 nM IC50 J Med Chem (2019) 62: 7445-7472 [PMID:31276392]
DNA gyrase subunit A/DNA gyrase subunit B in Mycobacterium tuberculosis (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3430898] [UniProtKB: P9WG45P9WG47]
ChEMBL Inhibition of Mycobacterium tuberculosis DNA gyrase supercoiling activity using relaxed pBR322 as substrate after 30 mins by agarose gel electrophoresis B 4.42 pIC50 37725.5 nM IC50 Bioorg Med Chem (2018) 26: 4551-4559 [PMID:30097361]
ChEMBL Inhibition of Mycobacterium tuberculosis DNA gyrase assessed as reduction in supercoiling of relaxed pBR322 DNA substrate after 30 mins by ethidium bromide staining based agarose gel electrophoresis method B 4.97 pIC50 10600 nM IC50 Eur J Med Chem (2019) 161: 399-415 [PMID:30384044]
DNA gyrase subunit A/subunit B in Escherichia coli (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3885561] [UniProtKB: C3SLN2Q47245]
ChEMBL Inhibition of Escherichia coli DNA gyrase (A2B2 tetramer) using relaxed pBR322 as substrate preincubated for 30 mins followed by enzyme addition by SYBR staining-based agarose gel electrophoresis method B 6.55 pIC50 280 nM IC50 Bioorg Med Chem (2019) 27: 114962-114962 [PMID:31307763]
ChEMBL Inhibition of Escherichia coli DNA gyrase assessed as inhibition of pUC19 supercoiling after 30 mins by agarose gel electrophoresis B 6.77 pIC50 170 nM IC50 MedChemComm (2017) 8: 942-951
GABAA receptor π subunit/GABAA receptor β1 subunit/GABAA receptor δ subunit/GABAA receptor γ2 subunit/GABAA receptor α5 subunit/GABAA receptor α3 subunit/GABAA receptor γ1 subunit/GABAA receptor α2 subunit/GABAA receptor α4 subunit/GABAA receptor γ3 subunit/GABAA receptor α6 subunit/GABAA receptor α1 subunit/GABAA receptor β3 subunit/GABAA receptor β2 subunit/GABAA receptor ε subunit/GABA-A receptor; anion channel in Rat (target type: PROTEIN COMPLEX GROUP) [ChEMBL: CHEMBL1907607] [GtoPdb: 419410416414408406413405407415409404412411417] [UniProtKB: O09028P15431P18506P18508P19969P20236P23574P23576P28471P28473P30191P62813P63079P63138Q91ZM7Q9ES14]
ChEMBL Inhibition of [3H]muscimol binding to GABA A receptor with compound alone at 10 e-4 M B 4 pIC50 100000 nM IC50 J. Med. Chem. (1993) 36: 1356-1363 [PMID:8388467]
ChEMBL Inhibition of [3H]muscimol binding to GABA A receptor 4-biphenylacetic acid at 10 e-4 M B 6.39 pIC50 410 nM IC50 J. Med. Chem. (1993) 36: 1356-1363 [PMID:8388467]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Displacement of [3H]dofetilide from human ERG by fliter binding assay B 4 pKi >100000 nM Ki Bioorg. Med. Chem. Lett. (2007) 17: 2150-2155 [PMID:17303420]
ChEMBL Inhibition of human ERG expressed in mammalian cells by patch clamp method B 4.52 pIC50 >30000 nM IC50 J. Med. Chem. (2011) 54: 3418-3425 [PMID:21443219]
H3 receptor/Histamine H3 receptor in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4124] [GtoPdb: 264] [UniProtKB: Q9QYN8]
ChEMBL Binding affinity to rat cerebral cortex histamine H3 receptor B 9.18 pKi 0.65 nM Ki Bioorg. Med. Chem. (2012) 20: 2889-2896 [PMID:22483590]
Human immunodeficiency virus type 1 integrase in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL3471] [UniProtKB: Q7ZJM1]
ChEMBL Inhibition of recombinant HIV1 integrase strand transfer activity B 4 pIC50 >100000 nM IC50 J. Med. Chem. (2006) 49: 1506-1508 [PMID:16509568]
Multidrug resistance protein mdtK in Escherichia coli (strain K12) (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1681613] [UniProtKB: P37340]
ChEMBL Binding affinity to Escherichia coli K-12 multidrug efflux protein YdhE expressed in Escherichia coli AG100AX in presence of 0.02% DDM surfactant by fluorescence polarization assay B 4.04 pKd 90900 nM Kd Antimicrob. Agents Chemother. (2008) 52: 3052-3060 [PMID:18591276]
Plasmodium falciparum (target type: ORGANISM) [ChEMBL: CHEMBL364]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum IMT K2 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.09 pIC50 80800 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum IMT10500 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.13 pIC50 74800 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against schizont stage of atovaquone-resistant Plasmodium falciparum Tm90C2b infected in erythrocytes assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs by scintillation counting analysis F 4.14 pIC50 71800 nM IC50 MedChemComm (2011) 2: 430-435
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum IMTVo1 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.29 pIC50 51600 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.34 pIC50 45900 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCM29 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.34 pIC50 45600 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum PA infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.34 pIC50 45500 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum IMTL1 infected in erythrocytes after 48 hrs by [3H]hypoxanthine incorporation assay F 4.38 pIC50 41300 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity as 2nd generation ring-stage chloroquine-resistant Plasmodium falciparum W2 after 48 hrs by flow cytometry F 4.6 pIC50 24900 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 3485-3490 [PMID:17698630]
ChEMBL Antimalarial activity against blood stage form of Plasmodium falciparum assessed as incorporation of [3H]hypoxanthine after 72 hrs by liquid scintillation counting F 4.7 pIC50 20000 nM IC50 Eur. J. Med. Chem. (2014) 77: 280-287 [PMID:24650715]
ChEMBL Antimalarial activity against schizont stage of chloroquine-resistant Plasmodium falciparum W2 infected in erythrocytes assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by scintillation counting analysis F 4.77 pIC50 16800 nM IC50 MedChemComm (2011) 2: 430-435
ChEMBL Antimalarial activity against schizont stage of atovaquone-resistant Plasmodium falciparum Tm90C2b infected in erythrocytes assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by scintillation counting analysis F 4.82 pIC50 15300 nM IC50 MedChemComm (2011) 2: 430-435
ChEMBL Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in erythrocytes after 96 hrs by [3H]hypoxanthine incorporation assay F 4.85 pIC50 14100 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL DNDI: Malaria in Vitro, 72 hour F 4.88 pIC50 13190 nM IC50 Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in erythrocytes after 96 hrs by [3H]hypoxanthine incorporation assay F 5 pIC50 10100 nM IC50 J. Med. Chem. (2009) 52: 7954-7957 [PMID:19908867]
ChEMBL Antimalarial activity as 2nd generation ring-stage chloroquine-sensitive Plasmodium falciparum 3D7 after 48 hrs by flow cytometry F 5.03 pIC50 9440 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 3485-3490 [PMID:17698630]
ChEMBL Antimalarial activity as 3rd generation ring-stage chloroquine-sensitive Plasmodium falciparum 3D7 after 48 hrs dose then 48 hrs drug-free F 5.52 pIC50 3040 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 3485-3490 [PMID:17698630]
ChEMBL Antimalarial activity as 3rd generation ring-stage chloroquine-resistant Plasmodium falciparum W2 after 48 hrs dose then 48 hrs drug-free F 5.76 pIC50 1750 nM IC50 Antimicrob. Agents Chemother. (2007) 51: 3485-3490 [PMID:17698630]
ChEMBL Antimalarial activity against chloroquine-resistant Plasmodium falciparum RKL-9 schizont infected in RBC measured after 24 to 30 hrs hrs by giemsa staining based light microscopic method F 6.4 pIC50 401 nM IC50 Bioorg Med Chem (2017) 25: 1949-1962 [PMID:28237557]
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum MRC-2 schizont infected in RBC measured after 24 to 30 hrs hrs by giemsa staining based light microscopic method F 7.3 pIC50 50 nM IC50 Bioorg Med Chem (2017) 25: 1949-1962 [PMID:28237557]
Plasmodium falciparum 3D7 (target type: ORGANISM) [ChEMBL: CHEMBL2366922]
ChEMBL Antimalarial activity against schizont stage of chloroquine-susceptible Plasmodium falciparum 3D7 infected in erythrocytes assessed as inhibition of [3H]hypoxanthine incorporation after 48 hrs by scintillation counting analysis F 4.33 pIC50 47000 nM IC50 MedChemComm (2011) 2: 430-435
ChEMBL Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes assessed as parasite growth inhibition after 50 hrs by SYBR Green1 dye-based fluorescence assay F 4.64 pIC50 23100 nM IC50 Eur. J. Med. Chem. (2014) 77: 280-287 [PMID:24650715]
ChEMBL Antimalarial activity against schizont stage of chloroquine-susceptible Plasmodium falciparum 3D7 infected in erythrocytes assessed as inhibition of [3H]hypoxanthine incorporation after 96 hrs by scintillation counting analysis F 4.89 pIC50 12800 nM IC50 MedChemComm (2011) 2: 430-435
Topoisomerase IV in S.aureus (target type: PROTEIN COMPLEX) [ChEMBL: CHEMBL3038508] [UniProtKB: P0C1S7P0C1U9]
ChEMBL Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit 2GrlA/2GrlB assessed as pBR322 relaxation after 1 hr B 5.1 pIC50 8000 nM IC50 J. Med. Chem. (2013) 56: 7396-7415 [PMID:23968485]
Topoisomerase IV subunit A in S.aureus (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4088] [UniProtKB: P0C1U9]
ChEMBL Inhibition of Staphylococcus aureus ATCC 29213 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method B 4.89 pIC50 13000 nM IC50 J Med Chem (2019) 62: 7445-7472 [PMID:31276392]
ChEMBL Inhibition of topoisomerase 4 decatenation in Staphylococcus aureus ATCC 29213 B 5.64 pIC50 2300 nM IC50 J. Med. Chem. (2006) 49: 39-42 [PMID:16392790]
ChEMBL Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4 B 6 pIC50 1000 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1277-1281 [PMID:16337789]
ChEMBL Inhibitory activity against wild type Staphylococcus aureus topoisomerase 4 B 6 pIC50 1000 nM IC50 Bioorg. Med. Chem. Lett. (2006) 16: 1272-1276 [PMID:16337791]
Topoisomerase IV subunit A in Escherichia coli K-12 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1895] [UniProtKB: P0AFI2]
ChEMBL Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method B 4.29 pIC50 51000 nM IC50 J Med Chem (2019) 62: 7445-7472 [PMID:31276392]

ChEMBL data shown on this page come from version 28:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, CibriƔn-Uhalte E, Davies M, Dedman N, Karlsson A, MagariƱos MP, Overington JP, Papadatos G, Smit I, Leach AR. (2017) 'The ChEMBL database in 2017.' Nucleic Acids Res., 45(D1). DOI: 10.1093/nar/gkw1074. [PMCID:5210557]