lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ORKGKDBXZFOPEH-DKRHUIDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYMIRKJXTGMTBG-KJYTXNCISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: QSRWHYLXJPFUJI-VXQMPNGUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)c1
InChIKey: AKXJCYPYNHMHEQ-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JAMOJAWCNGJKHW-WYMJOSIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NCc2cccc(O)c2)cc13
InChIKey: PIWYCCOPQBGXEH-QPTUXGOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 362.52, ALogP 4.69, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 242.85 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1
InChIKey: POKKSIROKFEGGD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 356.48, ALogP 3.66, HBA 6, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): Cc1csc(N(C(=O)CSc2ccc(-c3ccccc3)nn2)C2CC2)n1
InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.51, ALogP 4.2, HBA 6, HBD 0, PSA 58.98, QED 0.6
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ZVVZHSQXKXOTQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 364.42, ALogP 1.32, HBA 5, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)=NCC2
InChIKey: STVYJCDTYMALCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 346.41, ALogP 1.74, HBA 5, HBD 1, PSA 90.98, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)NCC2
InChIKey: ILYZTAPALYJTGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 348.42, ALogP 1.59, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(S(N)(=O)=O)cc1)N(S(N)(=O)=O)CC2
InChIKey: HSQVOQSOKMWWKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.5, ALogP 0.5, HBA 6, HBD 2, PSA 142.02, QED 0.71
Compound (SMILES): COc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: NKOKQAGHHDCNEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 334.4, ALogP 1.32, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): CCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HUTCTQGBOFUZJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 348.42, ALogP 1.71, HBA 4, HBD 2, PSA 98.49, QED 0.8
Compound (SMILES): CCCOc1cccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JQKUUTIDLBKUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 362.45, ALogP 2.1, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2cccc(O)c2)cc1
InChIKey: WBMSDTCLWXOAMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 320.37, ALogP 1.01, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RZQVMYVIRNCVDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 316.38, ALogP 1.74, HBA 4, HBD 1, PSA 81.75, QED 0.94
Compound (SMILES): CCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: RUQPWGQOABAKNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 330.41, ALogP 2.13, HBA 4, HBD 1, PSA 81.75, QED 0.93
Compound (SMILES): CCCOc1ccc2c(c1)CCN=C2c1ccc(S(N)(=O)=O)cc1
InChIKey: JZLBHEVJRGBJFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 344.44, ALogP 2.52, HBA 4, HBD 1, PSA 81.75, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCc3cc(O)ccc32)cc1
InChIKey: BSQSUGPHNSATLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 302.36, ALogP 1.43, HBA 4, HBD 2, PSA 92.75, QED 0.88
Compound (SMILES): COc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AWTVGRZDCSRRQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 318.4, ALogP 1.58, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: AUFUQBMVEMXWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 332.43, ALogP 1.97, HBA 4, HBD 2, PSA 81.42, QED 0.9
Compound (SMILES): CCCOc1ccc2c(c1)CCNC2c1ccc(S(N)(=O)=O)cc1
InChIKey: LCSOKKPGIKPBDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 346.45, ALogP 2.36, HBA 4, HBD 2, PSA 81.42, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C2NCCc3cc(O)ccc32)cc1
InChIKey: UCPBPGUNLAWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 304.37, ALogP 1.27, HBA 4, HBD 3, PSA 92.42, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: VCPPWFUNSXHCTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 397.48, ALogP 0.49, HBA 5, HBD 2, PSA 132.79, QED 0.77
Compound (SMILES): CCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: ULDIKWJEEXBIOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.51, ALogP 0.88, HBA 5, HBD 2, PSA 132.79, QED 0.75
Compound (SMILES): CCCOc1ccc2c(c1)CCN(S(N)(=O)=O)C2c1ccc(S(N)(=O)=O)cc1
InChIKey: WDZMJMVYJWIEAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 425.53, ALogP 1.27, HBA 5, HBD 2, PSA 132.79, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C2c3ccc(O)cc3CCN2S(N)(=O)=O)cc1
InChIKey: IMCCJXZOAPRMSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant full length CA14-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 383.45, ALogP 0.19, HBA 5, HBD 3, PSA 143.79, QED 0.69
Compound (SMILES): COc1ccc2c(c1)N(O)C(=O)[C@@H](N)C2
InChIKey: DTOYJWLYYMSLDG-QMMMGPOBSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64602
Assay: Inhibition of rat recombinant KAT2 assessed as conversion of L-kynurenine into kynurenic acid after 15 to 20 hrs
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 208.22, ALogP 0.3, HBA 4, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vivo inhibitory potency against neutral endopeptidase by displacement of [3H]HACBOGly binding in mouse kidney
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Positive allosteric modulation of rat muscarinic M2 receptor assessed as acetylcholine response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1Cc3cc(C)cc(C)c3CN1CC2
InChIKey: BEZZGCHAIFWOPE-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 337.7 nM (pChEMBL 6.46999979019165)
Descriptors: MW 323.44, ALogP 3.98, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2
InChIKey: FRWMMTRZIGEDEP-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the compound of the invention and corresponding isotope receptor ligand as well as receptor protein were loaded into the reaction tube and incubated in 30° C. water bath for 60 minutes. The reaction was terminated in a refrigerator. The reaction mixture was put in a Millipore filter (millipore) cell sample collector, filtered through suction filtration using GF/C glass fiber filter paper, and dried. The resulting sample was placed into 0.5 mL tube. 500 μL liquid scintillation fluid was added and intensity of radioactivity was determined by counting. For dopamine D1 receptor: isotope receptor ligands [3H] SCH23390 (85.0 Ci/mmol) (D1-selective, purchased from Amersham Corporation), D1 receptor protein expressed in HEK-293 cells; For D2 dopamine receptor: isotope receptor ligands [3H] Spiperone (77.0 Ci/mmol) (D2-selective, purchased from Amersham Corporation); D2 receptor protein expressed in HEK-293 cells; For 5-HT1A receptor: isotope receptor ligands [3H] 8-OH-DPAT; 5-HT1A receptor protein expressed in HEK-293 cells; For 5-HT2A receptor: isotope receptor ligands [3H]-Ketanserin; 5-HT2A receptor protein expressed in HEK-293 cells.
Measurement: IC50 = 9.85 nM (pChEMBL 8.010000228881836)
Descriptors: MW 341.41, ALogP 3.07, HBA 5, HBD 1, PSA 51.16, QED 0.93
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3c(CO)c(OC)cc(OC)c3CN1CC2
InChIKey: MGVDVMXKPXRHQC-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 371.43, ALogP 2.57, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Binding affinity to human muscle nAChR alpha1beta1gammadelta expressed in human TE-671 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
InChIKey: HDMSKTALDJMCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.34, ALogP 1.78, HBA 5, HBD 3, PSA 134.31, QED 0.78
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human KAT1 using L-kynurenine as substrate measured after 16 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)csc12
InChIKey: DFIVZWWMRMZVLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of His6X-tagged human B-raf V600E mutant expressed in baculovirus infected insect cells coexpressing CSC37 using [gamma33P]ATP after 60 mins by scintillation counting in presence of 1 mM ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.9, ALogP 3.42, HBA 7, HBD 3, PSA 127.07, QED 0.49
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full-length Mps1 kinase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 24490 nM (pChEMBL 4.610000133514404)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): c1ccc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)nc1
InChIKey: KLHCFRHKLZKQGQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.58, ALogP 2.97, HBA 8, HBD 0, PSA 57.62, QED 0.76
Compound (SMILES): COc1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZPCWMLZBHFMKBB-WIIGKZCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYVVCFMMYFTOBF-WIIGKZCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 430.64, ALogP 6.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): c1cc2c(cc1CNc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)OCO2
InChIKey: JSKRFEDZROYDSL-IHTKTJBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 444.62, ALogP 5.89, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZONATBMJYVOZDG-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 445.61, ALogP 6.07, HBA 4, HBD 1, PSA 58.41, QED 0.43
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ORKGKDBXZFOPEH-DKRHUIDYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: QYMIRKJXTGMTBG-KJYTXNCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 416.61, ALogP 5.86, HBA 3, HBD 2, PSA 35.5, QED 0.64
Compound (SMILES): Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: QSRWHYLXJPFUJI-VXQMPNGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 402.58, ALogP 5.47, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Cc1cn2cc(CC(=O)N3CCC4(CC3)CN(Cc3ccc(-n5nccn5)cc3Cl)C4)nc2s1
InChIKey: MTDYDDJVCIHZKH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1527.21 nM (pChEMBL 5.820000171661377)
Descriptors: MW 496.04, ALogP 3.61, HBA 8, HBD 0, PSA 71.56, QED 0.42
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1
InChIKey: POKKSIROKFEGGD-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55011
Assay: Antagonist activity at NKKC1 expressed in human HEK293 cells assessed as [86Rb] uptake after 30 mins by scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.48, ALogP 3.66, HBA 6, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: WLJWSUVXFQUAHY-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): N[C@@H]1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: ZLDXTUTZYPVCKG-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.83, ALogP 2.59, HBA 5, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): N[C@@H]1CCCN(c2c(Br)cccc2/C=C2\SC(=O)NC2=O)C1
InChIKey: PYWZTKODXYPZLR-VPMLRQHESA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.28, ALogP 2.7, HBA 5, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: GJSKIXCETHIGQQ-JYVXZMADSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.41, ALogP 1.95, HBA 6, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: YPGUAMCIYVJFOJ-OJLMPMFISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.44, ALogP 2.34, HBA 6, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): CC(C)COc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: FBEUTZRQCSCWQM-SLVCOGOPSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 375.49, ALogP 2.97, HBA 6, HBD 2, PSA 84.66, QED 0.77
Compound (SMILES): CC(C)Oc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](N)C1
InChIKey: ULMRMVZQMKZWKJ-MLJKTZRHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 361.47, ALogP 2.73, HBA 6, HBD 2, PSA 84.66, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1
InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.49, ALogP 3.61, HBA 5, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1
InChIKey: HPGYBULDKFXBFU-QJISPJEISA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 5 mM ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.47, ALogP 3, HBA 6, HBD 2, PSA 88.32, QED 0.8
Compound (SMILES): CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c21
InChIKey: AVHNHPHSQMBYAJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 using ATP preincubated with compound for 5 mins measured after 10 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 522.03, ALogP 5.08, HBA 9, HBD 3, PSA 119.98, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: SVJMLYUFVDMUHP-MGBGTMOVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AQSAVWDCKRXSBP-QGTPRVQTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 357.48, ALogP 3.15, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)O
InChIKey: ABBSOQIXYPZCKO-JBLDHEPKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 281.38, ALogP 1.93, HBA 3, HBD 3, PSA 66.4, QED 0.7
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: NQEXNUZFXBFSAT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 514.09, ALogP 6.21, HBA 6, HBD 1, PSA 75.55, QED 0.37
Compound (SMILES): CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1
InChIKey: IPVDZHXIOYMFOA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against S1P1 receptor by cell based FRET assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 502.68, ALogP 5.84, HBA 6, HBD 1, PSA 90.11, QED 0.4
Compound (SMILES): Cc1nc2sc(C(=O)NCc3ccncc3)c(N)c2c(C)c1Cl
InChIKey: XNCQMFVABACABG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human muscarinic M2 receptor expressed in CHO-K1 cells assessed as leftward shift in acetylcholine response treated for 144 secs prior to acetylcholine addition measured for 5 mins by Fluo-4-AM based calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.84, ALogP 3.47, HBA 5, HBD 2, PSA 80.9, QED 0.76
Compound (SMILES): O=C(C1CN(S(=O)(=O)c2cccc3cnccc23)C1)N1CCN(c2ccncc2)CC1
InChIKey: GOKSDAYTCVNLDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence analysis
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 437.53, ALogP 1.6, HBA 6, HBD 0, PSA 86.71, QED 0.62
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3C4)C2)c1
InChIKey: QTFANGXLYPOILI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): c1cncc(N2CCC3(CC4CCN3CC4)C2)c1
InChIKey: RHQJWLPJMQCJOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 243.35, ALogP 2.15, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): c1cncc(N2CCC3(C2)C2CCN3CC2)c1
InChIKey: LIWBYJGLHCGRCM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human ganglionic nAChR alpha3beta4 expressed in human SHSY-5Y cells assessed as calcium flux by fluorescence analysis
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 229.33, ALogP 1.76, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCCC3)c2=O)cn1
InChIKey: CKLJHQGTKDVDQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR (unknown origin) assessed as GFP-4E-BP1 substrate phosphorylation after 20 mins by TR-FRET assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.41, ALogP 2.87, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): N[C@H]1Cc2ccccc2N(O)C1=O
InChIKey: HYTRYTZFJVVZAF-ZETCQYMHSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 178.19, ALogP 0.29, HBA 3, HBD 2, PSA 66.56, QED 0.56
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: OVJBNYKNHXJGSA-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) incubated for 120 mins in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 407.52, ALogP 3.99, HBA 7, HBD 3, PSA 90.99, QED 0.59
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08530
Assay: Agonist activity against mouse S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41