lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: VJFKEBHQHJICED-YTFSRNRJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 3.61, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1
InChIKey: LODZFLZINPBFFD-ISJGIBHGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: ZMGHJXZJLMYMGT-ZGIBFIJWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.61, ALogP 5.71, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: OXVWSVOLYKGKND-ISJGIBHGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.53, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCc2ccccc2C1
InChIKey: OAPWDGIUTZLXGE-BHDDXSALSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.45, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: HPOVSZFCZHZFOZ-YTFSRNRJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.54, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1
InChIKey: GDICXXFSABPGIP-RBZQAINGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 5843 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.51, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: CMJRIENSJRZROW-YTFSRNRJSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.9, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): O[C@@H]1CC[C@@H](OCCCF)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BCZUKXFKEOFPHY-VAMGGRTRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.46, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O[C@@H]1C[C@@H](OCCCF)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: KRYVMGGFGDVMQS-XUVXKRRUSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 59.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 335.46, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: XZWLPZZTDUEMJT-WOJBJXKFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 308.43, ALogP 2.34, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: LFVKWUJYTVQXQE-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 305.42, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: AJKMOSGBVDVHSL-WOJBJXKFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 323.44, ALogP 2.5, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: JAPCOMVHWCCKQL-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 321.46, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: KJWRHPGZBHCCCW-WOJBJXKFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.47, ALogP 2.47, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: RDBOIXZGMVQQBM-WOJBJXKFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 308.43, ALogP 2.79, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: RDNZGIFRHJCAOF-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1
InChIKey: PANIRRNNNUSKDC-KAYWLYCHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.55, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1
InChIKey: SXTDPZPDZBHFKH-VSGBNLITSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.58, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2)c1ccc(F)cc1
InChIKey: LWEWLFIEDZBKEA-KAYWLYCHSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 444.55, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(Cc3ccccc3)CC1)C2)c1ccc(F)cc1
InChIKey: NDYPNRVSCWMFGK-VSGBNLITSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.58, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: WJTWGCCKHAGBQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 356.39, ALogP 4.4, HBA 3, HBD 3, PSA 82.59, QED 0.65
Compound (SMILES): O=C(Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: PNMMKQGSIKXODD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 424.38, ALogP 5.42, HBA 3, HBD 3, PSA 82.59, QED 0.52
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: WVTGOMUADLQPLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.4, ALogP 4.28, HBA 4, HBD 3, PSA 106.38, QED 0.63
Compound (SMILES): O=C(Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1)Nc1cccc(Cl)c1
InChIKey: OXOFQBIIMLFIGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 390.83, ALogP 5.06, HBA 3, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: LVOLDCCULPVRSN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.83, ALogP 5.06, HBA 3, HBD 3, PSA 82.59, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: PCRCEEOBUWVCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.47, ALogP 3.05, HBA 5, HBD 4, PSA 142.75, QED 0.5
Compound (SMILES): O=C(Nc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: RZNQDTIPAIXRBY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 442.37, ALogP 5.56, HBA 3, HBD 3, PSA 82.59, QED 0.46
Compound (SMILES): O=C(Nc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1)Nc1cccc(Cl)c1
InChIKey: XGTSOIKZBUGJCR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.82, ALogP 5.2, HBA 3, HBD 3, PSA 82.59, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: AFQLIQQRPCOQKP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 408.82, ALogP 5.2, HBA 3, HBD 3, PSA 82.59, QED 0.56
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His-tagged human DHODH assessed as reduction of DCIP by spectrophotometry
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIKey: JVOJITSSVWIBHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.74, ALogP 4.28, HBA 3, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): O=C(CCc1ccc(-c2ccc(F)cc2)cc1)Nc1ccccc1C(=O)O
InChIKey: ONJBINFWAWEQQG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.39, ALogP 4.76, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1
InChIKey: LFXWFRARASSVPY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.43, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COc1cccc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)c1
InChIKey: OLHYEMWEPZTOPS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.42, ALogP 4.63, HBA 3, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): O=C(CCc1ccc(-c2cccc(Cl)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: HGWWMKGYYOMOMQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.84, ALogP 5.28, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): O=C(CCc1ccc(-c2cccc(F)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: XIYJXWCSPRMSRY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.39, ALogP 4.76, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=C(CCc1ccc(-c2cccc(O)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: OIBIJDPQNVDTKB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.4, ALogP 4.33, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: VKCIGBKESIDUAE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 359.43, ALogP 4.93, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2F)cc1)Nc1ccccc1C(=O)O
InChIKey: YQQPEGGOJPACJN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.39, ALogP 4.76, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2C(F)(F)F)cc1)Nc1ccccc1C(=O)O
InChIKey: GMSKKTOXMRVRIS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 413.39, ALogP 5.64, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2O)cc1)Nc1ccccc1C(=O)O
InChIKey: IINTXSJQQOWVCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 361.4, ALogP 4.33, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): Cc1cc(-c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2)ccc1O
InChIKey: BKTDKXZVNLFHBJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.42, ALogP 4.64, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)c(Cl)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: OPQIHKJIAONALH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.84, ALogP 4.98, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)c(F)c2)cc1)Nc1ccccc1C(=O)O
InChIKey: BAFFLNNSUBCTIE-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 379.39, ALogP 4.47, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: JJDYDYIGQQPOAJ-LHHUKBANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.72, ALogP 5.37, HBA 5, HBD 1, PSA 42.31, QED 0.43
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: RZVSTKSHOZDNJW-IRFCIJBXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.55, ALogP 3.22, HBA 5, HBD 2, PSA 51.1, QED 0.82
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-HPUNYJORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: LNJYVABDEBUFTC-GSDHBNRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: VWPLYVKTPGRSOH-AFEGWXKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: COPXZYCXPMBOHT-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 4, PSA 91.56, QED 0.42
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DXRGLCFSUDVPOX-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cortices by competition binding assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 600.76, ALogP 5.37, HBA 7, HBD 3, PSA 82.77, QED 0.24
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIKey: VWGTWONEZRKZRQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 632.6, ALogP 6.26, HBA 6, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: SGCDSLHTYKBRQO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 672.59, ALogP 7.43, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: DFZLKVIVVZKYKP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 646.67, ALogP 7.32, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O
InChIKey: IAUYPBWLYMUNHS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 632.64, ALogP 6.93, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O
InChIKey: DBJQILHOCMEXHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 618.62, ALogP 6.54, HBA 5, HBD 2, PSA 88.1, QED 0.15
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIKey: ZVBBQBPDJQNSCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 618.57, ALogP 5.74, HBA 6, HBD 2, PSA 97.33, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: KXNLYZVQYYTDAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 404.4, ALogP 4.55, HBA 4, HBD 3, PSA 91.82, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: LUBNKYUGIOPGML-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.46, ALogP 3.19, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KRTVCRUXXBNZBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.82, ALogP 5.2, HBA 3, HBD 3, PSA 82.59, QED 0.56
Compound (SMILES): O=C(Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1)Nc1cccc(Cl)c1
InChIKey: IVPCWSRQFIRCHE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.27, ALogP 5.71, HBA 3, HBD 3, PSA 82.59, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: UVYSLYUGYAMGFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr by ELISA reader
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.27, ALogP 5.71, HBA 3, HBD 3, PSA 82.59, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(N)=O
InChIKey: ZSRCODGUFIKMDR-ZCYQIBNQSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 637.73, ALogP -1.9, HBA 11, HBD 8, PSA 247, QED 0.1
Compound (SMILES): Cc1cc(O)ccc1-c1ccc(CCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: RVKQHYJZETVXBI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 375.42, ALogP 4.64, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2F)cc1)Nc1ccccc1C(=O)O
InChIKey: TZYNXZONPJOVAS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.39, ALogP 4.47, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2O)cc1)Nc1ccccc1C(=O)O
InChIKey: FHNFUHICQPARNG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 377.4, ALogP 4.03, HBA 4, HBD 4, PSA 106.86, QED 0.52
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: LCBXCTBLTKPACW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1sccc1C(=O)O
InChIKey: CSRAIWQUACQRNV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.43, ALogP 4.39, HBA 4, HBD 3, PSA 86.63, QED 0.6
Compound (SMILES): O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LLKRKXJNMABFNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 514.51, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIKey: NARPDGATCGVANV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.54, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: WZOIMSRGGIDWKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 544.54, ALogP 5.69, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: VCUDHYXMFJECKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 464.5, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(F)cc(C(F)(F)F)c3)CC2)O1
InChIKey: UOTTVBZTWTXCKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 478.53, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: XMQLWLWSABJNMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 494.53, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1
InChIKey: QHHGOEMDEWUDCB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 608.6, ALogP 7.22, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIKey: WMUZVSBPEOTIEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 622.62, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIKey: ADRICAJEEHMWMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 638.62, ALogP 7.23, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1
InChIKey: PPJHFLILDOHJMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as inhibition of human CCL2-induced intracellular calcium flux incubated for 10 mins by Fluo-4 AM dye based intracellular calcium flux assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.59, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: RQCILCXQDLFIJH-HZPDHXFCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 275.39, ALogP 2.27, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: APXUNWUQRZQBCH-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 301.43, ALogP 2.91, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: FTZBYQIFOKIEAG-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 6708 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.49, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: ZENDJZOIUGRXAX-QZTJIDSGSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 273.42, ALogP 3.24, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCc2ccccc2C1
InChIKey: TYFVIIFOPODLOW-HUUCEWRRSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.34, ALogP 2.35, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: YKKZNQFUGPKJAF-HZPDHXFCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 5106 nM (pChEMBL 5.289999961853027)
Descriptors: MW 266.43, ALogP 2.24, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: PELJQOIVBWWROG-HZPDHXFCSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 260.38, ALogP 2.56, HBA 3, HBD 1, PSA 36.36, QED 0.89
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AZVJXFKMLABOQL-WXFUMESZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: ZIPVRRRNKUOOBQ-DNVJHFABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 384.5, ALogP 3.45, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: OYOXPCQBRXHIQH-WXFUMESZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.49, ALogP 4.41, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1O
InChIKey: OXDATPXDFJPRFD-WXFUMESZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 385.52, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: MTTSTAUBNYETRM-DNVJHFABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 399.51, ALogP 3.61, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: ZWSLMUONSGTQTD-UBFVSLLYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: CFVIXEGQGFVFTN-MPFGFTFXSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.61, ALogP 5.71, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: CWKQEYPZYVPIQT-UBFVSLLYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.53, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCc2ccccc2C1
InChIKey: IMIKZLXVBIEBOV-YPAWHYETSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 4672 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.45, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: HWJOPDRLQLCTRM-DNVJHFABSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 4789 nM (pChEMBL 5.320000171661377)
Descriptors: MW 390.54, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: AFDPQDNIPFKNJO-WXFUMESZSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 429.51, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(N)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIKey: DIFLLTOFIQIMEY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: WFMLWHWVTGVADY-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.6, ALogP 4.25, HBA 3, HBD 2, PSA 68.01, QED 0.81