isothiourea-1t [Ligand Id: 2899] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL460491
  • CXCR4/C-X-C chemokine receptor type 4 in Human [ChEMBL: CHEMBL2107] [GtoPdb: 71] [UniProtKB: P61073]
  • CXCR4/C-X-C chemokine receptor type 4 in Rat [ChEMBL: CHEMBL5556] [GtoPdb: 71] [UniProtKB: O08565]
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  • Human immunodeficiency virus type 1 reverse transcriptase in Human immunodeficiency virus 1 [ChEMBL: CHEMBL247] [UniProtKB: Q72547]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
CXCR4/C-X-C chemokine receptor type 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2107] [GtoPdb: 71] [UniProtKB: P61073]
ChEMBL Antagonist activity at CXCR4 (unknown origin) expressed in HOS cells assessed as decrease in SDF1-induced calcium influx incubated for 15 mins followed by SDF1 stimulation and measured after 90 sec by Fluo-4AM dye based fluorescence assay F 4.49 pIC50 32600 nM IC50 RSC Med Chem (2020) 11: 125-131 [PMID:33479612]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D97A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 4.72 pIC50 18900 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by immunofluorescence assay B 5.13 pIC50 7400 nM IC50 RSC Med Chem (2020) 11: 125-131 [PMID:33479612]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 Y116A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 5.14 pIC50 7190 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 W94A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 5.2 pIC50 6370 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 E288A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 6.01 pIC50 967 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D187A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 6.37 pIC50 430 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 6.49 pIC50 326 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at recombinant human N-terminal MDSKGSSQKGSRLLLLLVVSNLLLCQGVVS-tagged CXCR4 D171A mutant expressed in HEK293 cells assessed as inhibition of SDF1alpha-induced Gi activation preincubated for 30 mins followed by SDF1alpha addition and measured after 5 mins by BRET assay B 6.65 pIC50 223 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T cells co-expressing DEF3-Beta-arrestin-2-mVenus assessed as inhibition of CXCL12-induced beta-arrestin2 recruitment preincubated for 60 mins followed by CXCL12 addition measured after 20 mins by BRET assay B 7.3 pIC50 50.12 nM IC50 Eur J Med Chem (2019) 162: 631-649 [PMID:30476826]
ChEMBL Antagonist activity at human DEF3-fused CXCR4 receptor expressed in HEK293T cells co-expressing DAN1-HA-Galphaq/i5 assessed as inhibition of CXCL12-induced IP3 accumulation after 90 mins in presence of [3H]-myo-inositol by scintillation counting analysis F 7.3 pIC50 50.12 nM IC50 Eur J Med Chem (2019) 162: 631-649 [PMID:30476826]
ChEMBL Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubated for 15 mins followed by SDF1 addition by Fluo-AM dye based fluorescence assay F 7.49 pIC50 32.5 nM IC50 ACS Med Chem Lett (2020) 11: 2318-2324 [PMID:33214847]
ChEMBL Displacement of CXCL12-red from human NLuc-tagged CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by NanoBRET assay B 8 pIC50 10 nM IC50 Eur J Med Chem (2019) 162: 631-649 [PMID:30476826]
ChEMBL Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis B 8 pIC50 10 nM IC50 Eur J Med Chem (2019) 162: 631-649 [PMID:30476826]
ChEMBL Displacement of [125I]CXCL12 from CXCR4 in human CEM cells B 8.1 pIC50 8 nM IC50 J. Med. Chem. (2008) 51: 7915-7920 [PMID:19053768]
GtoPdb - - 8.1 pIC50 7.9 nM IC50 J Med Chem (2008) 51: 7915-20 [PMID:19053768];
Eur J Med Chem (2019) 162: 631-649 [PMID:30476826]
ChEMBL Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells measured after 90 mins B 8.13 pIC50 7.4 nM IC50 ACS Med Chem Lett (2020) 11: 2318-2324 [PMID:33214847]
ChEMBL Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization F 8.96 pIC50 1.1 nM IC50 J. Med. Chem. (2008) 51: 7915-7920 [PMID:19053768]
GtoPdb - - 9 pEC50 - - - J Med Chem (2008) 51: 7915-20 [PMID:19053768]
CXCR4/C-X-C chemokine receptor type 4 in Rat (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL5556] [GtoPdb: 71] [UniProtKB: O08565]
ChEMBL Displacement of [125I]CXCL12 from CXCR4 in rat IR983F cells B 7.96 pIC50 11 nM IC50 J. Med. Chem. (2008) 51: 7915-7920 [PMID:19053768]
GtoPdb - - 7.96 pIC50 - - - J Med Chem (2008) 51: 7915-20 [PMID:19053768]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Inhibition of human recombinant ERG in CHOK1 cells B 4.7 pIC50 >20000 nM IC50 J. Med. Chem. (2008) 51: 7915-7920 [PMID:19053768]
ChEMBL Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells B 4.88 pIC50 13240 nM IC50 J. Med. Chem. (2008) 51: 7915-7920 [PMID:19053768]
Human immunodeficiency virus type 1 reverse transcriptase in Human immunodeficiency virus 1 (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL247] [UniProtKB: Q72547]
ChEMBL Inhibition of HIV1 3B reverse transcriptase infected in human GHOST CXCR4 cells assessed as reduction in viral replication incubated for 60 to 90 mins in presence of DTT and TTP by liquid scintillation counter B 7.66 pEC50 22 nM EC50 ACS Med Chem Lett (2020) 11: 2318-2324 [PMID:33214847]

ChEMBL data shown on this page come from version 31:

Gaulton A, Hersey A, Nowotka M, Bento AP, Chambers J, Mendez D, Mutowo P, Atkinson F, Bellis LJ, Cibrián-Uhalte E, Davies M, Dedman N, Karlsson A, Magariños 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]