lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(F)cc3)s2)c1
InChIKey: LBERAJGCBDGPHK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.33, ALogP 4.93, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(F)c(O)c3)s2)cc1
InChIKey: QFKIHVDWWIPQTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChIKey: ICDRVGLMFQWTDX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Oc1cc(-c2ccc(-c3ccc(O)c(F)c3)s2)ccc1F
InChIKey: BRMZJBOPYCXBKU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3cc(F)c(O)c(F)c3)s2)c1
InChIKey: VDNOCQOUUNKMNP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(F)c(F)c3)s2)c1
InChIKey: PKUPEZBIFLWEBN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 288.32, ALogP 5.07, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: BRNJLENJYHXKEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cccc2nc(N3CCN(Cc4c[nH]cn4)CC3)c3cccn3c12
InChIKey: UXCYHZPVNXGIRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 346.44, ALogP 2.84, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: MSOZBJDLTCXBAV-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.4, ALogP 5.6, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(O)c3)s2)c1
InChIKey: URXFYOORYZACQY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.34, ALogP 4.2, HBA 4, HBD 3, PSA 60.69, QED 0.62
Compound (SMILES): Cc1cc(-c2csc(-c3cccc(O)c3)c2)ccc1O
InChIKey: STFVOGWUKNAWOF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Oc1cccc(-c2cc(-c3ccc(O)c(F)c3)cs2)c1
InChIKey: MOBQDOLSPUFHFF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: NRSWHXCLBQLBRC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: NYLTZSWXKJWKOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 348.41, ALogP 2.24, HBA 6, HBD 2, PSA 72.69, QED 0.59
Compound (SMILES): Cc1cnc(Nc2ccc(Cl)cc2F)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: ZSHFRMIXWYVCCL-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc(C)c(-c3c[nH]c(C(=O)N[C@H](CO)c4cccc(Cl)c4)c3)n2)c1OC
InChIKey: BATKTFZYDQZCLB-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 507.98, ALogP 4.66, HBA 7, HBD 4, PSA 121.39, QED 0.26
Compound (SMILES): Oc1cccc(-c2ccc(-c3cccc(F)c3)s2)c1
InChIKey: BZEWIGQYBSBQAI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 270.33, ALogP 4.93, HBA 2, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: YAKBGFWYAHMGDP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 345.45, ALogP 4.16, HBA 4, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(C(F)(F)F)c3)s2)c1
InChIKey: KUUIZFJDYGAKEI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 336.33, ALogP 5.51, HBA 3, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ncc[nH]3)CC1)c1cccn12
InChIKey: GLAKGIIOQOOKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OHDPAT from 5HT1A receptor in rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): CCc1ccccc1Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIKey: SJOKPCUBKAMNFF-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 475.98, ALogP 5.2, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): Cc1cc(-c2cnc(-c3cccc(O)c3)s2)ccc1O
InChIKey: NTCAQWOZDBYOTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 283.35, ALogP 4.2, HBA 4, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-RGDJUOJXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: HOCNVQDRTVHYCW-XMMPIXPASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 487.99, ALogP 5.13, HBA 5, HBD 4, PSA 102.93, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-HTOAHKCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GNNGWQSTNJCADU-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 502.02, ALogP 5.52, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CYLSCOJEVMRAAT-OBBGECFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 397.36, ALogP -2.03, HBA 11, HBD 1, PSA 174.59, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-NDMRNNIMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-SVRUBWSYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc(-c3ccc(-c4cccc(O)c4)s3)c2)cc1
InChIKey: IVCDEBFKHIULLR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 435.57, ALogP 5.57, HBA 4, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(-c3cccc(O)c3)cc2)ccc1O
InChIKey: NXOBKCKXSAATAY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 276.34, ALogP 4.74, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GEPLEVYEUCTLJX-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 491.94, ALogP 4.37, HBA 7, HBD 4, PSA 121.39, QED 0.3
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: MVPARBNSRQJBEM-HNNXBMFYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 2, PSA 106.69, QED 0.65
Compound (SMILES): CCOC(=O)/C=C/c1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChIKey: BSXVORFVCBTUTJ-YRNVUSSQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 366.44, ALogP 5.07, HBA 5, HBD 2, PSA 66.76, QED 0.49
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)cc2)c1
InChIKey: JNOWDEFWQPRYLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 280.3, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OQMMAWGZUDHRTA-DVKNGEFBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.24, ALogP -3.93, HBA 7, HBD 5, PSA 150.31, QED 0.33
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OQMMAWGZUDHRTA-PHYPRBDBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 243.24, ALogP -3.93, HBA 7, HBD 5, PSA 150.31, QED 0.33
Compound (SMILES): O=C(/C=C/c1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O)Nc1ccccc1
InChIKey: WDLAYGVCFGGZCO-GXDHUFHOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 413.5, ALogP 6.15, HBA 4, HBD 3, PSA 69.56, QED 0.34
Compound (SMILES): O=C(CCc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O)Nc1ccccc1
InChIKey: HDMMXHAADNNJAG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.51, ALogP 6.06, HBA 4, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): Cc1cnc(Nc2cccc3c2OC(F)(F)O3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: YUPWBUPSOSSVKV-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 after 10 mins by spectrophotometric coupled-enzyme assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 527.92, ALogP 4.96, HBA 7, HBD 4, PSA 121.39, QED 0.27
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FCQDJTXNFBKMBE-WAXACMCWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 257.22, ALogP -3.83, HBA 7, HBD 5, PSA 167.38, QED 0.33
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDOHHRUODNXYAC-XLOQQCSPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 405.38, ALogP -6.1, HBA 12, HBD 8, PSA 229.46, QED 0.21
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIKey: KSECQYDNQYAZMQ-AWEZNQCLSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.35, ALogP 3.49, HBA 5, HBD 2, PSA 96.23, QED 0.35
Compound (SMILES): Cc1cc(-c2cccc(O)c2)sc1-c1cccc(O)c1
InChIKey: LRHCSXOEZSEMIF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: RZCBPADGHYZXSD-ZDUSSCGKSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 471.34, ALogP 3.63, HBA 5, HBD 2, PSA 96.23, QED 0.34
Compound (SMILES): Oc1cc(F)cc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: KYLWDDSTKITRCN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 304.32, ALogP 4.77, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(F)c(O)c3)cc2)c1
InChIKey: MCDQJOWWXZILHP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17betaHSD1 by radiodetection assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 280.3, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: DDOHHRUODNXYAC-QRZGKKJRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.38, ALogP -6.1, HBA 12, HBD 8, PSA 229.46, QED 0.21
Compound (SMILES): Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
InChIKey: CLIXIKBUGAHFJT-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C1Nc2ccc(-c3cn[nH]c3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: WTGVCLMUVPTMSM-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
Compound (SMILES): S=C(SSC(=S)N1CCCC1)N1CCCC1
InChIKey: KCGUGVQODCQMBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 292.52, ALogP 3.13, HBA 4, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): S=C(SSC(=S)N1CCCc2ccccc21)N1CCCc2ccccc21
InChIKey: JWLSRLDWCJQHAW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 416.66, ALogP 5.84, HBA 4, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): O=C1Nc2ccc(-n3cccn3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: ICHVHNPEPHNIGJ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5J4
Assay: Inhibition of human ELOVL6 expressed in Pichia pastoris using palmitoyl-CoA by long chain fatty acyl-CoA elongation assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.35, ALogP 3.76, HBA 5, HBD 2, PSA 85.25, QED 0.61
Compound (SMILES): C[C@@H](OC(=O)CCc1ccccc1)[C@@H]1CN(C(=O)CCCc2ccccc2)C1=O
InChIKey: FKDLLIOSHUZYQR-NQIIRXRSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 393.48, ALogP 3.56, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=c1oc2cc(F)ccc2c(O)c1Cc1c(O)c2ccc(F)cc2oc1=O
InChIKey: PWXDCIOXDJGRCP-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.28, ALogP 3.18, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): Cc1cc2oc(=O)c(Cc3ccc4ccccc4c3)c(O)c2cc1C
InChIKey: FUHBSWJDZMHXQM-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 330.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CC1CCN(C(=S)SSC(=S)N2CCC(C)CC2)CC1
InChIKey: ZJWKZFMAEHKGBA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.63, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C(=O)N1C(=O)CCc1ccccc1
InChIKey: FUMZVELUJXBIDI-CQXWEXEVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.56, ALogP 4.33, HBA 6, HBD 0, PSA 89.98, QED 0.32
Compound (SMILES): O=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: PLTAUBVYMSAINB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.19, ALogP 4.21, HBA 6, HBD 2, PSA 100.88, QED 0.48
Compound (SMILES): O=c1oc2c(Br)cc(Br)cc2c(O)c1Cc1c(O)c2cc(Br)cc(Br)c2oc1=O
InChIKey: XFTLHSAQRJFORO-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 651.88, ALogP 5.95, HBA 6, HBD 2, PSA 100.88, QED 0.26
Compound (SMILES): Cc1cc2oc(=O)c(Cc3ccccc3)c(O)c2cc1C
InChIKey: XYLBSWJPINWPSC-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 280.32, ALogP 3.71, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1ccc(Cc2c(O)c3cc(C)c(C)cc3oc2=O)cc1C
InChIKey: NHHOOZBYRFKVFW-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CN(Cc1ccccc1)C(=S)SSC(=S)N(C)Cc1ccccc1
InChIKey: KUGIBRKWSLMLGG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 392.64, ALogP 5.2, HBA 4, HBD 0, PSA 6.48, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12
InChIKey: AIZSVQXXMKTPQP-LPYMAVHISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2C receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.95, ALogP 2.05, HBA 9, HBD 3, PSA 112.25, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
InChIKey: CVWXJKQAOSCOAB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation in human AML cells isolated from relapsed acute myeloid leukemia patient by Western blotting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc21
InChIKey: PVPUJQDCJYADLU-IMPZXOFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.47, ALogP 2.77, HBA 4, HBD 4, PSA 120.43, QED 0.31
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N/NC(=N)N)CC4)cc21.Cl
InChIKey: LGGLSNCFUCVRQM-YHLMHSEJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 1.45, HBA 6, HBD 4, PSA 132.9, QED 0.34
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: RMECWUFHGCJKPR-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): CC1Cc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc2/C1=N/NC(=N)N.Cl
InChIKey: SUNSKOAZJKDHEO-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.94, ALogP 2.23, HBA 7, HBD 4, PSA 137.73, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C1\CCc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: QHURDLNPFQFNIA-DOELHFPHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.91, ALogP 1.98, HBA 7, HBD 4, PSA 137.73, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3cn4c(n3)sc3ccccc34)cc2)no1
InChIKey: OEUMLQMTMOCCGW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 474.55, ALogP 5.73, HBA 7, HBD 3, PSA 113.56, QED 0.31
Compound (SMILES): CC1(C)C/C(=N\NC(=N)N)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21.Cl
InChIKey: UWUHWESFQAUGMF-RSRKELGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.97, ALogP 2.72, HBA 7, HBD 4, PSA 137.73, QED 0.27
Compound (SMILES): CN(c1ccc2c(c1)/C(=N/NC(=N)N)CC2)S(=O)(=O)c1c(Cl)nc2sccn12.Cl
InChIKey: DOGRJCWJIDMQQB-BFVDCFMLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.94, ALogP 2.01, HBA 7, HBD 3, PSA 128.94, QED 0.33
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GXTDUMFWGMMKCR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCO[C@H]2COC1=NS(=O)(=O)c2ccccc21
InChIKey: MDYIGSPVMWSFEZ-JTQLQIEISA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.45, ALogP 1.25, HBA 8, HBD 3, PSA 168.66, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFKUBCFGBPRMGS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 499.66, ALogP 5.76, HBA 5, HBD 0, PSA 53.09, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-RSZDUZASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1451.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-BGNWEKIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-LDLDISLLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KBFNUKJAFUQQIV-NRCLYKANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4.56 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1451.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SJMANCOTQXHTCN-KMHMISEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1423.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: QIGHGVUANWJYTQ-RRJDIAIRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1465.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IQXCSYDWAVSEGS-FACHEWBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1409.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: GGWOHSUCAITXKE-YINMJOQFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1322.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JBGJWBFTTFREQQ-BRAJORNXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]diprenorphine from rat kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1381.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7cccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)c7)nn6)cc5)cc4)nn3)c2)CC1
InChIKey: DQCAQRKXBHDRGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1047.32
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cn(Cc4ccc(-c5ccc(Cn6cc(-c7ccc(C(=O)NCCCCN8CCN(c9ccccc9OC)CC8)cc7)nn6)cc5)cc4)nn3)cc2)CC1
InChIKey: KEOJOHYWCQCCER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2short receptor expressed in CHO cells
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1047.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YCKPFIZUVGRVLD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(C(=O)NC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: BZWWVIRBGPPRQF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 498.67, ALogP 5.33, HBA 4, HBD 1, PSA 55.89, QED 0.43
Compound (SMILES): COc1cccc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: SVIVXHGAPCFWCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in HEK293 cells cotransfected with PPREx4-TK-luc assessed as activation of luciferase activity measured after 48 hrs by transactivation assay
Measurement: EC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(N)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVPYTQSFSGJMNO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.63, ALogP 5.55, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccc(C(N)=O)cc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: QQYYWTHLPOCWAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.64, ALogP 5.07, HBA 4, HBD 1, PSA 69.88, QED 0.46
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QITKCQWRUKVTKJ-YIXHJXPBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): N=C(N)N/N=C/c1ccc(Br)c(Br)c1
InChIKey: VMYFCUKMGMFQNH-YIXHJXPBSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 319.99, ALogP 2.03, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1
InChIKey: AACDPQIFRBEZFP-VMPITWQZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SYKKEBRXRXCNEC-AYSLTRBKSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B from Wistar rat brain by radioenzymatic assay in presence of human platelet rich plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1cc(OC)cc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: WSSNVJXVWRIBQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha assessed as luciferase activity by transactivation assay
Measurement: EC50 = 24550 nM (pChEMBL 4.610000133514404)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UEUNIDSAYSDNGK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 514.67, ALogP 6.15, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): O=C(O)C(=O)Nc1cc2ccccc2cc1C(O)O
InChIKey: SZHNOCGHSINJTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of PTPRC
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 261.23, ALogP 0.85, HBA 4, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NS(C)(=O)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZBPAXTBKDMNFAU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 534.73, ALogP 5.34, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XTJAWYNXRXRTMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]-[D-Ala2]deltorphin 2 from human cloned delta opioid receptor
Measurement: Ki = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 498.67, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human mGluR2
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: YUYFYZDMDXXANM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.36, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ccccc3c2)c1
InChIKey: LEFZAXRFLOOQFE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ncccc3c2)c1
InChIKey: ASEVZBVOBGBCEM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): O=C(O)CCCc1c[nH]c2ccccc12
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate
Measurement: IC50 = 1946000 nM (pChEMBL 2.7100000381469727)
Descriptors: MW 203.24, ALogP 2.58, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JMEKLKBPAWJBOV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells
Measurement: Ki = 151.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 590.49, ALogP 6.4, HBA 3, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: QPZBPJFUTKWAKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.36, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.92