lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)C1CCN(c2ncnc3[nH]cc(C)c23)CC1
InChIKey: RFPNUIOUJIEGLY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: FXQYSASDTKPUOS-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 366.43, ALogP 2.63, HBA 5, HBD 2, PSA 86.38, QED 0.74
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(-c4ccccc4)c3)s2)c1
InChIKey: LNSADGPUUITYHY-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.44, ALogP 6.16, HBA 3, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(CC3=NCCN3)CC1)c1cccn12
InChIKey: OUSHRJXIUGHBPY-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 352.42, ALogP 1.75, HBA 6, HBD 1, PSA 48.17, QED 0.78
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2ccccc2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: DCKITMWASKRPTH-HUUCEWRRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.42, ALogP 5.31, HBA 4, HBD 1, PSA 39.08, QED 0.62
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: HOCNVQDRTVHYCW-XMMPIXPASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: YXANFBAJHKQOBF-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): CS(=O)(=O)NCc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: AYAKUGUBHMNPLK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.47, ALogP 3.84, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(CCc3c[nH]cn3)CC1)c1cccn12
InChIKey: DSYPQNCLZHZVKW-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 = 330.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 364.43, ALogP 2.71, HBA 5, HBD 1, PSA 52.46, QED 0.6
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: IGAOIMCWHVGWEL-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.87, ALogP 5.96, HBA 4, HBD 1, PSA 39.08, QED 0.53
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: OSULTFTYNJANJV-AERZKKPOSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 433.15, ALogP 6.58, HBA 5, HBD 2, PSA 57.51, QED 0.36
Compound (SMILES): Cc1cnc(Nc2cccc3c2CCCC3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GNNGWQSTNJCADU-RUZDIDTESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4340 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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4680 nM (pChEMBL 5.329999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)cc1
InChIKey: SYMCODQMUIIHQO-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.44, ALogP 3.43, HBA 4, HBD 2, PSA 73.91, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc(-c3ccc(-c4cccc(O)c4)s3)c2)cc1
InChIKey: IVCDEBFKHIULLR-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 = 350 nM (pChEMBL 6.460000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.34, ALogP 4.74, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(CCn3ccnc3)CC1)c1cccn12
InChIKey: ASQVLAWCAVGHRV-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 = 22.21 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.43, ALogP 2.65, HBA 6, HBD 0, PSA 41.6, QED 0.56
Compound (SMILES): C[C@@H](NCc1ncc(-c2ccccc2)[nH]1)c1ccccc1
InChIKey: VVQQKZGLWTWCLF-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 277.37, ALogP 3.93, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): C[C@@H](NCc1nc(-c2ccccc2)cn1C)c1ccccc1
InChIKey: KSUIASXUBJJSAE-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 291.4, ALogP 3.94, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Cc1cnc(Nc2cccc3c2OCO3)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: GEPLEVYEUCTLJX-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 491.94, ALogP 4.37, HBA 7, HBD 4, PSA 121.39, QED 0.3
Compound (SMILES): COc1cccc(NC(=O)C2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIKey: JMAQIAGPIUIAPQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.44, ALogP 3.13, HBA 5, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): C[C@H]1CN(c2nc(Cl)nc3[nH]ccc23)CCN1/C(=N/C#N)Nc1cccc(Br)c1
InChIKey: HBVOISKDRNXOAW-LBPRGKRZSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.77, ALogP 3.83, HBA 5, HBD 2, PSA 96.23, QED 0.25
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/S(C)(=O)=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIKey: ZZABGZFZUJBLLS-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 506.43, ALogP 2.97, HBA 5, HBD 2, PSA 106.58, QED 0.42
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(C)(C)C)c4)[C@@H](C)C3)c12
InChIKey: KKSNLMSTPZRCCK-KRWDZBQOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.56, ALogP 4.02, HBA 5, HBD 2, PSA 96.23, QED 0.36
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 280.3, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cc1cccc2nc(N3CCN(CCn4ccnc4)CC3)c3cccn3c12
InChIKey: PJNPXONFXSTOIP-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 = 17.84 nM (pChEMBL 7.75)
Descriptors: MW 360.47, ALogP 2.81, HBA 6, HBD 0, PSA 41.6, QED 0.56
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(Br)cc1
InChIKey: FJXHQJTYKKPMGO-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.77, ALogP 5.71, HBA 4, HBD 1, PSA 39.08, QED 0.54
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIKey: IJZOGGRPJDTPNZ-AERZKKPOSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.05, ALogP 6.79, HBA 5, HBD 2, PSA 57.51, QED 0.29
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 243.24, ALogP -3.93, HBA 7, HBD 5, PSA 150.31, QED 0.33
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12
InChIKey: CPJGIRFFPLPFGW-ZDUSSCGKSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 429.32, ALogP 3.77, HBA 4, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): Oc1ccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)cc1
InChIKey: ADHYWKCVZHCYKC-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.43, ALogP 5.87, HBA 4, HBD 3, PSA 60.69, QED 0.43
Compound (SMILES): O=C(/C=C/c1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O)Nc1ccccc1
InChIKey: WDLAYGVCFGGZCO-GXDHUFHOSA-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 = 468 nM (pChEMBL 6.329999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 415.51, ALogP 6.06, HBA 4, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): C[C@@H](NCc1cnc(-c2ccccc2)s1)c1ccccc1
InChIKey: NMKQJEYHFAMXAR-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 294.42, ALogP 4.66, HBA 3, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): C[C@@H](NCc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: HDCCPXOLXYYEJF-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.37, ALogP 3.72, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1cccc(Cl)c1
InChIKey: HMDSIQLCKCUAPJ-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 390.31, ALogP 5.6, HBA 4, HBD 1, PSA 39.08, QED 0.6
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: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3710 nM (pChEMBL 5.429999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 453.35, ALogP 3.49, HBA 5, HBD 2, PSA 96.23, QED 0.35
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12
InChIKey: SHQFPLWVQBAKMP-KRWDZBQOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.56, ALogP 2.86, HBA 6, HBD 3, PSA 125.33, QED 0.31
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12
InChIKey: SPKWLNDBVFRGKM-INIZCTEOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 435.53, ALogP 3.15, HBA 5, HBD 3, PSA 106.25, QED 0.58
Compound (SMILES): Cc1cc(-c2cccc(O)c2)sc1-c1cccc(O)c1
InChIKey: LRHCSXOEZSEMIF-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 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@@H](NCc1nc(-c2ccccc2)co1)c1ccccc1
InChIKey: XPRJNJDFZLUYFP-CQSZACIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 278.36, ALogP 4.19, HBA 3, HBD 1, PSA 38.06, QED 0.76
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(C(=O)O)cc1
InChIKey: UIVAGBSYVONCDH-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.88, ALogP 4.64, HBA 5, HBD 2, PSA 76.38, QED 0.6
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Br)c4)[C@H](C)C3)c12
InChIKey: CPJGIRFFPLPFGW-CYBMUJFWSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.32, ALogP 3.77, HBA 4, HBD 2, PSA 77.15, QED 0.65
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Br)c4)[C@@H](C(C)C)C3)c12
InChIKey: QXOXJENITDQYCG-GOSISDBHSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 481.4, ALogP 4.12, HBA 5, HBD 2, PSA 96.23, QED 0.33
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(Cl)c4)[C@@H](C)C3)c12
InChIKey: XMIUKXIQHLXPBO-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.9, ALogP 3.38, HBA 5, HBD 2, PSA 96.23, QED 0.38
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(Cl)c4)[C@@H](C)C3)c12
InChIKey: XYAAKAODCJCORG-ZDUSSCGKSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.87, ALogP 3.66, HBA 4, HBD 2, PSA 77.15, QED 0.71
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12
InChIKey: BCNLLDVODACBHT-INIZCTEOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 461.53, ALogP 1.45, HBA 7, HBD 4, PSA 145.56, QED 0.25
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(S(=O)(=O)NC(C)C)c4)[C@@H](C)C3)c12
InChIKey: XDNKWMQFUPMOCW-KRWDZBQOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 495.61, ALogP 2.41, HBA 7, HBD 3, PSA 142.4, QED 0.28
Compound (SMILES): C[C@@H](N[C@H](C)c1ccn(-c2ccc(C(F)(F)F)cc2)n1)c1ccccc1
InChIKey: VRVCXHIFTPXAPT-HUUCEWRRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 359.4, ALogP 5.3, HBA 3, HBD 1, PSA 29.85, QED 0.67
Compound (SMILES): COc1cc([C@@H](C)N[C@H](C)c2cccc(Cl)c2)nn1-c1ccc(-c2nnn[nH]2)cc1
InChIKey: KMEOTOPZNOZAQL-ZIAGYGMSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.91, ALogP 4.13, HBA 7, HBD 2, PSA 93.54, QED 0.46
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(F)c4)[C@@H](C)C3)c12
InChIKey: RHTZFHQZNIEKPG-AWEZNQCLSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 392.44, ALogP 2.87, HBA 5, HBD 2, PSA 96.23, QED 0.4
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 471.34, ALogP 3.63, HBA 5, HBD 2, PSA 96.23, QED 0.34
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(/C(=N/C#N)Nc4cccc(S(=O)(=O)NCCO)c4)[C@@H](C)C3)c12
InChIKey: DHODDWMFDDAHDC-INIZCTEOSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human recombinant LIMK2 expressed in baculovirus-Sf9 system by scintillation counting
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 497.59, ALogP 1, HBA 8, HBD 4, PSA 162.63, QED 0.22
Compound (SMILES): Oc1cc(F)cc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: KYLWDDSTKITRCN-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 = 227 nM (pChEMBL 6.639999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17betaHSD2 by radiodetection assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 280.3, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): NNC(=O)CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIKey: XWZBMRVQAUIZFU-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 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.38, ALogP 0.74, HBA 6, HBD 2, PSA 78.9, QED 0.42
Compound (SMILES): CC[C@@H](N[C@H](C)c1ccccc1)c1ccn(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: SKNFXIHUJHJEBB-DNVCBOLYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Activity at human CaSR expressed in HEK293 cells assessed as calcium release by FLIPR assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.42, ALogP 5.69, HBA 3, HBD 1, PSA 29.85, QED 0.6
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 by stopped flow CO2 hydration assay
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
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
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 330.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: MFSRBEVIEUEEMZ-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 398.77, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.8
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 = 22 nM (pChEMBL 7.659999847412109)
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: 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 = 912.01 nM (pChEMBL 6.039999961853027)
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: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.66, ALogP 5.84, HBA 4, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): CN1CCN(C(=S)SCSC(=S)N2CCN(C)CC2)CC1
InChIKey: ZXLYOSXJDNBJOR-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 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 364.63, ALogP 1.47, HBA 6, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIKey: STVRTRQYADRHPO-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.73, ALogP 5.05, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)c1
InChIKey: LHUFNHXNZDUMLT-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 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.77, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): Cc1ccccc1C(=O)NCC1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21
InChIKey: GVGXXRDDTTYRKY-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 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.77, ALogP 4.4, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(-c3ccn[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: SMOJVTPALLWLKJ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.35, ALogP 3.97, HBA 4, HBD 3, PSA 96.11, QED 0.54
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 = 26 nM (pChEMBL 7.579999923706055)
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 = 57 nM (pChEMBL 7.239999771118164)
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
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
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
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 330.38, ALogP 4.86, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): CC1(COC(=O)Nc2ccc(F)cc2)OC(=O)Nc2ccc(Cl)cc21
InChIKey: ARQXNSIYPYSEPY-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 = 1364 nM (pChEMBL 5.869999885559082)
Descriptors: MW 364.76, ALogP 4.51, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCC2(C(F)(F)F)OC(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: UTQUTYRCYJNMQO-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 = 558 nM (pChEMBL 6.25)
Descriptors: MW 414.77, ALogP 4.1, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CC1CCN(C(=S)SSC(=S)N2CCC(C)CC2)CC1
InChIKey: ZJWKZFMAEHKGBA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human PHGDH by fluorescence based analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.63, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCN(CC)C(=O)CSC(=S)N(CC)CC
InChIKey: BBCRMJDJXWPTIG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.44, ALogP 2.21, HBA 3, HBD 0, PSA 23.55, QED 0.68
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 = 826 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
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
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
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 308.38, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=C1Nc2ccc(-c3ncn[nH]3)cc2C(CNC(=O)c2ccc(F)cc2)(C(F)(F)F)O1
InChIKey: BCROMGAPCJALQM-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 435.34, ALogP 3.36, HBA 5, HBD 3, PSA 109, QED 0.54
Compound (SMILES): CC1CCCC(C)N1C(=S)SSC(=S)N1C(C)CCCC1C
InChIKey: XRORLWPRKFETCJ-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.68, ALogP 5.46, HBA 4, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): CN(Cc1ccccc1)C(=S)SSC(=S)N(C)Cc1ccccc1
InChIKey: KUGIBRKWSLMLGG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.64, ALogP 5.2, HBA 4, HBD 0, PSA 6.48, QED 0.52
Compound (SMILES): Cc1csc(Nc2ncnc3ccc(Oc4ccccc4S(C)(=O)=O)cc23)n1
InChIKey: NTFJFTGZRKWDEO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.5, ALogP 4.33, HBA 8, HBD 1, PSA 94.07, QED 0.52
Compound (SMILES): Cc1csc(Nc2ncnc3ccc(Oc4ccccc4F)cc23)n1
InChIKey: ATZHFQAWHIAMEM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 352.39, ALogP 5.07, HBA 6, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): Cc1csc(Nc2ncnc3ccc(Oc4ccc(F)cc4)cc23)n1
InChIKey: GXRVZYKFJKLQIF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.39, ALogP 5.07, HBA 6, HBD 1, PSA 59.93, QED 0.56
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4F)cc23)n1
InChIKey: LGYVCLYNNRFEIE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.33, ALogP 3.43, HBA 7, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): Cn1ccc(Nc2ncnc3ccc(Oc4ncccc4Cl)cc23)n1
InChIKey: DPOPBIKSYAJLLK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.79, ALogP 3.95, HBA 7, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cccnn3)c2c1
InChIKey: PMEZVUVZIHHTLI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.42, ALogP 3.5, HBA 8, HBD 1, PSA 106.96, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1Oc1ccc2ncnc(Nc3cnccn3)c2c1
InChIKey: IUEBYYLPBPERIC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of N-terminal His-tagged human recombinant liver glucokinase expressed in Escherichia coli BL21 (DE3) by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.42, ALogP 3.5, HBA 8, HBD 1, PSA 106.96, QED 0.53
Compound (SMILES): Cc1cc(Oc2ccnc(Nc3ccc(C(=O)N(C)C)cc3)c2)c(-c2ccccn2)nc1C
InChIKey: DPCGOVJDWMYWEI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human MDA-MB-468 cells assessed as inhibition of nuclear translocation of GFP-2/Smad2 fusion reporter gene after 90 mins by Hoechst 3342 staining-based cellomics arrayscan imaging analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.52, ALogP 5.39, HBA 6, HBD 1, PSA 80.24, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)/C(=N/NC1=NCCN1)CC2)c1c(Cl)nc2sccn12
InChIKey: AIZSVQXXMKTPQP-LPYMAVHISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 449.95, ALogP 2.05, HBA 9, HBD 3, PSA 112.25, QED 0.53
Compound (SMILES): O=c1[nH]cnc2cn(-c3ccccc3)nc12
InChIKey: OQHWVAQCLKFQMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 212.21, ALogP 1.11, HBA 4, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): Cc1nc2cn(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: CHHZXNIVCUOSLC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 226.24, ALogP 1.42, HBA 4, HBD 1, PSA 63.57, QED 0.68
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 RS4-11 cells after 2 hrs by electrochemiluminescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.47, ALogP 2.77, HBA 4, HBD 4, PSA 120.43, QED 0.31
Compound (SMILES): CCc1nc2cn(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: VENUWBMCARDXRR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 240.27, ALogP 1.67, HBA 4, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): CN1CCOc2ccc(S(=O)(=O)Nc3ccc4c(c3)/C(=N/NC(=N)N)CC4)cc21.Cl
InChIKey: LGGLSNCFUCVRQM-YHLMHSEJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in HEK293F cells assessed as inhibition of 5-HT-stimulated cAMP production after 30 mins by HTRF assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.49, ALogP 1.45, HBA 6, HBD 4, PSA 132.9, QED 0.34
Compound (SMILES): COc1ccc(-n2cc3nc[nH]c(=O)c3n2)cc1
InChIKey: GRMLZRHWTXSOLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 242.24, ALogP 1.12, HBA 5, HBD 1, PSA 72.8, QED 0.73
Compound (SMILES): COc1ccc(-n2cc3nc(C)[nH]c(=O)c3n2)cc1
InChIKey: BURSTMOEAKWKJZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 256.26, ALogP 1.43, HBA 5, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCCCC5)ccc34)cc2)no1
InChIKey: HRTFJSPOQWWRIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 558.71, ALogP 7.01, HBA 8, HBD 2, PSA 96.93, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIKey: XTYUOUZSHKXIKJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain expressed in HEK293 cells by competitive binding assay
Measurement: Kd = 0.99 nM (pChEMBL 9)
Descriptors: MW 574.71, ALogP 6.25, HBA 9, HBD 2, PSA 106.16, QED 0.21
Compound (SMILES): CCc1nc2cn(-c3ccc(OC)cc3)nc2c(=O)[nH]1
InChIKey: CRUKQOMSGCWEGE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human cloned adenosine A3 receptor expressed in CHO cells assessed as inhibition of Cl-IB-MECA-inhibited [3H]cAMP production by scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.29, ALogP 1.68, HBA 5, HBD 1, PSA 72.8, QED 0.79
Compound (SMILES): CC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F
InChIKey: XDVSFEDQGJALFS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.22, ALogP 3.15, HBA 3, HBD 2, PSA 54.02, QED 0.82