TIQ-15 [Ligand Id: 9882] activity data from GtoPdb and ChEMBL

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ChEMBL ligand: CHEMBL3091687
  • nicotinic acetylcholine receptor α1 subunit/Acetylcholine receptor protein alpha chain in Human [ChEMBL: CHEMBL4808] [GtoPdb: 462] [UniProtKB: P02708]
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  • acetylcholinesterase (Cartwright blood group)/Acetylcholinesterase in Human [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303]
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  • α2A-adrenoceptor/Alpha-2a adrenergic receptor in Human [ChEMBL: CHEMBL1867] [GtoPdb: 25] [UniProtKB: P08913]
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  • CXCR4/C-X-C chemokine receptor type 4 in Human [ChEMBL: CHEMBL2107] [GtoPdb: 71] [UniProtKB: P61073]
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  • μ receptor/Mu opioid receptor in Human [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372]
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  • CYP2D6 in Human [GtoPdb: 1329] [UniProtKB: P10635]
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DB Assay description Assay Type Standard value Standard parameter Original value Original units Original parameter Reference
nicotinic acetylcholine receptor α1 subunit/Acetylcholine receptor protein alpha chain in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL4808] [GtoPdb: 462] [UniProtKB: P02708]
ChEMBL Inhibition of nAChR alpha1 (unknown origin) B 4.52 pIC50 >30000 nM IC50 ACS Med Chem Lett (2018) 9: 446-451 [PMID:29795757]
acetylcholinesterase (Cartwright blood group)/Acetylcholinesterase in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL220] [GtoPdb: 2465] [UniProtKB: P22303]
ChEMBL Inhibition of AChE (unknown origin) B 4.52 pIC50 >30000 nM IC50 ACS Med Chem Lett (2018) 9: 446-451 [PMID:29795757]
α2A-adrenoceptor/Alpha-2a adrenergic receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL1867] [GtoPdb: 25] [UniProtKB: P08913]
ChEMBL Inhibition of adrenergic alpha2A receptor (unknown origin) B 5.43 pIC50 3700 nM IC50 ACS Med Chem Lett (2018) 9: 446-451 [PMID:29795757]
CXCR4/C-X-C chemokine receptor type 4 in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL2107] [GtoPdb: 71] [UniProtKB: P61073]
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 5.01 pIC50 9710 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 6.38 pIC50 414 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
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 6.54 pIC50 288 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 6.71 pIC50 197 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
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 6.82 pIC50 152 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Displacement of [125I]SDF-1alpha from CXCR4 in human Chem-1 cells after 90 mins B 6.92 pIC50 120 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Displacement of [125I]-SDF-1 from CXCR4 (unknown origin) B 6.95 pIC50 112 nM IC50 Bioorg. Med. Chem. Lett. (2015) 25: 4950-4955 [PMID:25935642]
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 7.04 pIC50 91 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 7.18 pIC50 66 nM IC50 ACS Med Chem Lett (2019) 10: 67-73 [PMID:30655949]
ChEMBL Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection B 7.46 pIC50 35 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Antagonist activity at CXCR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of SDF-1alpha/forskolin-induced cAMP production F 7.72 pIC50 19 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Antagonist activity at CXCR4 (unknown origin) assessed as inhibition of SDF-1-induced beta-arrestin recruitment incubated for 30 mins prior to SDF-1 challenge measured after 90 mins by chemiluminescence assay B 7.82 pIC50 15 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay F 8.15 pIC50 7 nM IC50 ACS Med Chem Lett (2018) 9: 17-22 [PMID:29348805]
GtoPdb Measuring antagonist-mediated inhibition of CXCL12-induced calcium flux in human T lymphoblast CCRF-CEM cells. - 8.2 pIC50 6.25 nM IC50 J Med Chem (2018) 61: 946-979 [PMID:29350534]
ChEMBL Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay F 8.2 pIC50 6.25 nM IC50 J Med Chem (2018) 61: 7168-7188 [PMID:30052039]
ChEMBL Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay F 8.2 pIC50 6.25 nM IC50 J Med Chem (2018) 61: 946-979 [PMID:29350534]
ChEMBL Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay F 8.22 pIC50 6 nM IC50 ACS Med Chem Lett (2018) 9: 446-451 [PMID:29795757]
ChEMBL Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene assay B 8.3 pIC50 5 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay F 8.52 pIC50 3 nM IC50 ACS Med. Chem. Lett. (2013) 4: 1025-1030 [PMID:24936240]
ChEMBL Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay F 4.52 pEC50 >30000 nM EC50 J Med Chem (2018) 61: 946-979 [PMID:29350534]
Kv11.1/HERG in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL240] [GtoPdb: 572] [UniProtKB: Q12809]
ChEMBL Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes B 5.05 pIC50 8920 nM IC50 J Med Chem (2018) 61: 7168-7188 [PMID:30052039]
μ receptor/Mu opioid receptor in Human (target type: SINGLE PROTEIN) [ChEMBL: CHEMBL233] [GtoPdb: 319] [UniProtKB: P35372]
ChEMBL Inhibition of mu opioid receptor (unknown origin) B 4.83 pIC50 14900 nM IC50 ACS Med Chem Lett (2018) 9: 446-451 [PMID:29795757]
CYP2D6 in Human [GtoPdb: 1329] [UniProtKB: P10635]
GtoPdb - - 6.49 pIC50 320 nM IC50 J Med Chem (2018) 61: 946-979 [PMID:29350534]

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]