lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)c(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-ZBEGNZNMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Fc1cc(F)c(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1F
InChIKey: QLILSXLCYHMHMR-BDJLRTHQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 by luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.3, ALogP 3.97, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Cc1cc(Cl)cc(-c2ccccn2)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: DNTVXLSMTRVFMZ-MBSDFSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 378.9, ALogP 5.44, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Clc1cc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(-c2ccccn2)c1
InChIKey: QQMFCCASOIUAMW-KKSFZXQISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 399.32, ALogP 5.79, HBA 3, HBD 1, PSA 34.15, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4ccccc4c3)o1)CC2
InChIKey: NJQLMRHQZPCZQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.49, ALogP 5.68, HBA 4, HBD 0, PSA 34.84, QED 0.43
Compound (SMILES): COc1ccc2cc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)o3)ccc2c1
InChIKey: CHJDXQQRPSUBNV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.52, ALogP 5.68, HBA 5, HBD 0, PSA 44.07, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4ccccc4c3)n1)CC2
InChIKey: IQVWYCBUDUURHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 400.48, ALogP 5.07, HBA 5, HBD 0, PSA 47.73, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIKey: OFXATVLPMVZUOA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.47, ALogP 5.21, HBA 5, HBD 0, PSA 47.73, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(Br)ccc4c3)n1)CC2
InChIKey: RIBMMTVWFZGAJS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 479.37, ALogP 5.83, HBA 5, HBD 0, PSA 47.73, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3nc(CN4CCc5cc(OC)c(OC)cc5C4)co3)ccc2c1
InChIKey: PYSOXGSTUDJEIK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.5, ALogP 5.08, HBA 6, HBD 0, PSA 56.96, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1coc(-c3ccc4cc(O)ccc4c3)n1)CC2
InChIKey: CJGJIULVHOUJMW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.48, ALogP 4.78, HBA 6, HBD 1, PSA 67.96, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4ccccc4c3)n1)CC2
InChIKey: HSNKXGIDZSLNMR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells assessed as interference calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.55, ALogP 5.54, HBA 5, HBD 0, PSA 34.59, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(F)ccc4c3)n1)CC2
InChIKey: OBGNPEXZGGPLOR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.54, ALogP 5.68, HBA 5, HBD 0, PSA 34.59, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1csc(-c3ccc4cc(Br)ccc4c3)n1)CC2
InChIKey: AEPKWVQZNBOVDX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at MDR1 (unknown origin) expressed in MDCK cells assessed as interference with calcein-AM efflux incubated for 30 mins prior to calcein-Am addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 495.44, ALogP 6.3, HBA 5, HBD 0, PSA 34.59, QED 0.33
Compound (SMILES): Cc1csc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIKey: DNLMLVDQSKYKAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.41, ALogP 3.61, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RHGZYQFTYUFLDZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.41, ALogP 4.24, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VPOKRYCJXVSFDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 297.4, ALogP 4.04, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DZTAJGBADYJNRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.42, ALogP 4.02, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): COC(=O)c1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: KOKDRUVNHUWZGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.63, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12
InChIKey: JPEDAXPHURVMGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 408.55, ALogP 3.07, HBA 5, HBD 1, PSA 59.39, QED 0.83
Compound (SMILES): COC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZREKTMNXUFQZAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.45, ALogP 4.33, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: CLJSEPHWOLCFPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 4.72, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COCCOC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: SXVNZFOIDCRHRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.51, ALogP 4.34, HBA 3, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: XFUZEHDTQWLVQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.44, ALogP 3.69, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PUOVTWNUSGOYMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.4, ALogP 3.79, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1Cc2ccccc2C1)C12CC3CC(CC(C3)C1)C2
InChIKey: GSTJEWFIXZLJGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCCCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: PHDZLFSZSWZIQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor by cAMP read-out assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.45, ALogP 4.57, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: ZLQWPOMATSXNAY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 309.45, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cccc2c1CCN2C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: OURFGJMYPYSEAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(N1CCc2cc(F)ccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UPGRPJQVXCCOIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 299.39, ALogP 3.93, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc21)C12CC3CC(CC(C3)C1)C2
InChIKey: UZCKQJYJNVYGCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.4, ALogP 4.81, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2
InChIKey: POGKSHDEBWTDPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N1Cc2ccccc2C1
InChIKey: VFPXTPUNANYVKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.41, ALogP 3.68, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC1C3)C2
InChIKey: IHHKHUAUHBZSOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.37, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(C1C2CC3CC(C2)CC1C3)N1CCc2ccccc21
InChIKey: RTHRVYFSGYJUOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 281.4, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(N1CCc2ccccc21)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: ZYYJHMAXCTYOMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Agonist activity at mouse CB2 receptor by cAMP read-out assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 2.91, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): Cn1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: KJNGBIARSCJULD-VYYWVSPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 343.47, ALogP 2.48, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(C3CCCCC3)c21
InChIKey: HKFKIRVNMWCAKD-OCLMDBNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 411.59, ALogP 4.45, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccn3)c21
InChIKey: JIFHNJNJKQBZGU-MALZWFGSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.53, ALogP 3.33, HBA 5, HBD 1, PSA 71.25, QED 0.83
Compound (SMILES): Cc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: MKPLGVXEMMRGTK-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): Cc1cccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)c1
InChIKey: GDPNNZFTLYUMTF-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): Cc1ccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)cc1
InChIKey: PIPBSWYQEPJYPD-FBHLNTBOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 419.57, ALogP 4.24, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): COc1ccccc1-n1ncc2c1C(C)(C)CCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: VZUTXOBHVIWIHK-WAXDZURTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.57, ALogP 3.94, HBA 5, HBD 1, PSA 67.59, QED 0.79
Compound (SMILES): COc1ccc(-n2ncc3c2C(C)(C)CCN([C@H]2C4CC5CC2C[C@@](O)(C5)C4)C3=O)cc1
InChIKey: XIBIIXAMIWORAE-WAXDZURTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.57, ALogP 3.94, HBA 5, HBD 1, PSA 67.59, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(F)c3)c21
InChIKey: XTLVGBFNINDOSV-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 423.53, ALogP 4.07, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(F)cc3)c21
InChIKey: BFXQFSUOOFMKKB-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 423.53, ALogP 4.07, HBA 4, HBD 1, PSA 58.36, QED 0.79
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(Cl)c3)c21
InChIKey: ZQGBMTCLZQHXNI-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 439.99, ALogP 4.59, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(Cl)cc3)c21
InChIKey: XTNJWMYCNKCDJC-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 439.99, ALogP 4.59, HBA 4, HBD 1, PSA 58.36, QED 0.74
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c21
InChIKey: VCUKLUXLHVYSAD-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.54, ALogP 4.95, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccc(C(F)(F)F)cc3)c21
InChIKey: SRZJPLQHGQKYHU-JWCGBNDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.54, ALogP 4.95, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): Cn1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: PMAPWQRZSCAYLV-SZBIMSGQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 315.42, ALogP 1.75, HBA 4, HBD 1, PSA 58.36, QED 0.86
Compound (SMILES): CCn1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: SDTVTFWVSFBYNT-NOMVEBCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.44, ALogP 2.23, HBA 4, HBD 1, PSA 58.36, QED 0.91
Compound (SMILES): CC(C)(C)n1ncc2c1CCCN([C@H]1C3CC4CC1C[C@@](O)(C4)C3)C2=O
InChIKey: WBAXTNRSLNUYJC-OGTSVFQDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 357.5, ALogP 2.97, HBA 4, HBD 1, PSA 58.36, QED 0.84
Compound (SMILES): O=C1c2cnn(C3CCCCC3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PUMIFTMDJZBAFO-HAKKTOSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.54, ALogP 3.72, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): O=C1c2cnn(-c3ccccc3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: DXTVIGRKFLRQSS-HAKKTOSCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.49, ALogP 3.2, HBA 4, HBD 1, PSA 58.36, QED 0.87
Compound (SMILES): O=C1c2cnn(-c3ccccn3)c2CCCN1[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: QDAUCYFWRJSXFP-CUWMKQIBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.48, ALogP 2.6, HBA 5, HBD 1, PSA 71.25, QED 0.87
Compound (SMILES): CC1CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccc3)c21
InChIKey: JJXYNYARGQTPAD-CNRSFTJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.52, ALogP 3.76, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)CCN([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C(=O)c2cnn(-c3ccccc3)c21
InChIKey: UIDFTBVOAOGUDZ-OCLMDBNBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.54, ALogP 3.94, HBA 4, HBD 1, PSA 58.36, QED 0.82
Compound (SMILES): CC1Cc2c(cnn2-c2ccccc2)C(=O)N([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C1
InChIKey: ZORKFISLJDPJLY-CNRSFTJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.52, ALogP 3.45, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(=O)N([C@H]2C3CC4CC2C[C@@](O)(C4)C3)C1
InChIKey: YXOCMNIVIOISGO-DRFPKCGZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone and NADPH as substrate by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 405.54, ALogP 3.84, HBA 4, HBD 1, PSA 58.36, QED 0.83
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: XWQWZCKWTYJFFM-ZUTISQEBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 505.62, ALogP 3.11, HBA 5, HBD 3, PSA 113.6, QED 0.32
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: YUZQDEBWPUFQAF-XZSSXHOESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 563.7, ALogP 3.9, HBA 6, HBD 3, PSA 122.83, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)c1ccc2ccccc2c1
InChIKey: FSOVGOMXHCXPCB-PABBUDNQSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 583.73, ALogP 4.56, HBA 5, HBD 3, PSA 113.6, QED 0.26
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2ccc3ccccc3c2)cc1O
InChIKey: NTFMWXJMENAQDA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of full length human recombinant EGLN-3 using DLDLEALAPYIPADDDFQL as substrate after 20 mins by mass spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 322.32, ALogP 2.42, HBA 4, HBD 3, PSA 99.52, QED 0.68
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-CQSZACIVSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1nc(Cl)c2ccccc2c1O
InChIKey: QZRXYSFKUSQNIL-AWEZNQCLSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Pseudomonas sp. (strain AK-1)
UniProt: P80193
Assay: Binding affinity to Pseudomonas sp. AK1 BBOX by intrinsic tryptophan fluorescence quenching assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 370.79, ALogP 3.02, HBA 4, HBD 3, PSA 99.52, QED 0.6
Compound (SMILES): Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIKey: YOZBGTLTNGAVFU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Displacement of FITC-HIF-1alpha (556 to 574 residues) from PHD2 (181 to 426 residues) (unknown origin) after 60 mins by fluorescence polarization assay
Measurement: IC50 = 591.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 352.35, ALogP 2.86, HBA 5, HBD 3, PSA 108.75, QED 0.65
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
InChIKey: VCLPNFMJSSBBKX-WFYKWJGLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-YVGNARHYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CN1C/C(=C\c2ccccn2)C(=O)[C@@H](Cc2ccccn2)C1
InChIKey: XNBNPTNODRUPCB-IPJDOKCGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant MAPK14 (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.23, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BWAGFHJFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1
InChIKey: DIKKTLPJDURHSW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human whole blood assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.64, ALogP 3.93, HBA 4, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1
InChIKey: XREFXUCWSYMIOG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human PBMC assessed as inhibition of BzATP-induced IL1beta release incubated 30 mins prior to BzATP-challenge measured after 1.5 hrs by ELISA
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.66, ALogP 4.33, HBA 6, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): Cn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: KDSMLBFWYPXGMX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.12, ALogP -2.32, HBA 5, HBD 4, PSA 146.93, QED 0.36
Compound (SMILES): CCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: DCXYDRCGDUSKLP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.14, ALogP -1.84, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RBRGNVBEWHKUNL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.17, ALogP -1.44, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JCMWHMYRNYPQAZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 328.2, ALogP -1.05, HBA 5, HBD 4, PSA 146.93, QED 0.37
Compound (SMILES): CCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AFKPRRPXAKQUAV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.23, ALogP -0.66, HBA 5, HBD 4, PSA 146.93, QED 0.28
Compound (SMILES): CCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: JMMDOVQLBCYRNZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.25, ALogP -0.27, HBA 5, HBD 4, PSA 146.93, QED 0.27
Compound (SMILES): CCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: MVMLQQPRQODUEQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.28, ALogP 0.12, HBA 5, HBD 4, PSA 146.93, QED 0.26
Compound (SMILES): CCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: AZKPHAACXOXPFR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.31, ALogP 0.51, HBA 5, HBD 4, PSA 146.93, QED 0.25
Compound (SMILES): CCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ANVJZSKZYXLDSP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.33, ALogP 0.9, HBA 5, HBD 4, PSA 146.93, QED 0.23
Compound (SMILES): CCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: HGWZIIXYBMYRRK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.36, ALogP 1.29, HBA 5, HBD 4, PSA 146.93, QED 0.22
Compound (SMILES): CCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: HOUXFNOXORQGTG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.39, ALogP 1.68, HBA 5, HBD 4, PSA 146.93, QED 0.2
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: FVSSRPIVFWAJLK-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.41, ALogP 2.07, HBA 5, HBD 4, PSA 146.93, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CGWLEDSBGKYJGU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 454.44, ALogP 2.46, HBA 5, HBD 4, PSA 146.93, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: KQYWUYVPRGLCOM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 468.47, ALogP 2.85, HBA 5, HBD 4, PSA 146.93, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCn1cc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: BWBSGQBVVSKFMY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 482.5, ALogP 3.24, HBA 5, HBD 4, PSA 146.93, QED 0.14
Compound (SMILES): O=P([O-])(O)C(C[n+]1cc[nH]c1)P(=O)(O)O
InChIKey: URBRKJQDZXITHV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.09, ALogP -1.65, HBA 3, HBD 4, PSA 137.56, QED 0.38
Compound (SMILES): Cn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: NXRHFOZZMMRPLL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 270.12, ALogP -1.64, HBA 4, HBD 3, PSA 126.7, QED 0.44
Compound (SMILES): CCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: TVTQXNKRCUTKNG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 284.14, ALogP -1.16, HBA 4, HBD 3, PSA 126.7, QED 0.46
Compound (SMILES): CCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: ZHGCZVMLHXWWLN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.17, ALogP -0.76, HBA 4, HBD 3, PSA 126.7, QED 0.47
Compound (SMILES): CCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VVBXAVASZFMBBV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.2, ALogP -0.37, HBA 4, HBD 3, PSA 126.7, QED 0.47
Compound (SMILES): CCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RUZXYBGDXZFIGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.23, ALogP 0.02, HBA 4, HBD 3, PSA 126.7, QED 0.35
Compound (SMILES): CCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: USPXAEGBBUYQCA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.25, ALogP 0.41, HBA 4, HBD 3, PSA 126.7, QED 0.34
Compound (SMILES): CCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: GQXQNORVSDKRHM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.28, ALogP 0.8, HBA 4, HBD 3, PSA 126.7, QED 0.32
Compound (SMILES): CCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: APSZDONPODFPJQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.31, ALogP 1.19, HBA 4, HBD 3, PSA 126.7, QED 0.31
Compound (SMILES): CCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: YJYKOYSRAYSHJW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.33, ALogP 1.58, HBA 4, HBD 3, PSA 126.7, QED 0.29
Compound (SMILES): CCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: GYTSEUQBLYSXFG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.36, ALogP 1.97, HBA 4, HBD 3, PSA 126.7, QED 0.27
Compound (SMILES): CCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: XCPCYVWZTWYRNM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 410.39, ALogP 2.36, HBA 4, HBD 3, PSA 126.7, QED 0.25
Compound (SMILES): CCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: LPGGFVFFIYFOME-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.42, ALogP 2.75, HBA 4, HBD 3, PSA 126.7, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: CUPZTHYYFPEPRZ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 438.44, ALogP 3.14, HBA 4, HBD 3, PSA 126.7, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VSVVUYXDOLISQX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.47, ALogP 3.53, HBA 4, HBD 3, PSA 126.7, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: VYLDLVZXAPQHHS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphosphate as substrate preincubated with enzyme for 30 mins by spectrophotometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 466.5, ALogP 3.92, HBA 4, HBD 3, PSA 126.7, QED 0.17
Compound (SMILES): CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(C(F)(F)F)nc(N3CCc4cc(C(F)(F)F)ccc4C3)c2C)CC1
InChIKey: HKIFMAJLMSGIOP-FCHUYYIVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 601.59, ALogP 4.38, HBA 7, HBD 1, PSA 79.82, QED 0.51
Compound (SMILES): Cc1c(NC[C@H]2CCC[C@@H](c3ccc(C(F)(F)F)cc3)O2)nc(C2CCOCC2)nc1C(=O)N1CCC(N[C@H]2CCOC[C@H]2F)CC1
InChIKey: FFBYNQCXDQNNQT-GKQHHHCTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 663.76, ALogP 5.74, HBA 8, HBD 2, PSA 97.84, QED 0.35
Compound (SMILES): CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIKey: DECZUBPHXAXNSH-VQTJNVASSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 526.44, ALogP 4.3, HBA 7, HBD 2, PSA 88.61, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(NC[C@H]3CCC[C@@H](c4ccc(C(F)(F)F)cc4)O3)c(C)c(C(=O)N3CCC(N[C@@H]4CCOC[C@@H]4F)CC3)n2)no1
InChIKey: CSTRIVMEIYPLGJ-ASUDMDKOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human THP1 cell membranes after 8 hrs by scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 660.71, ALogP 5.81, HBA 9, HBD 2, PSA 114.64, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: VZEDXJXJWSWRFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 419.61, ALogP 1.79, HBA 4, HBD 3, PSA 76.71, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: WEMURJPABSANLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.38, ALogP 2.65, HBA 4, HBD 3, PSA 76.71, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KOKMRCHGGOOAKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: OVWZOKIZJAFDHH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 429.39, ALogP 3.53, HBA 3, HBD 3, PSA 73.47, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCOC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VJRFWUNVUAFEDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 431.36, ALogP 2.52, HBA 4, HBD 3, PSA 82.7, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: WGDQLOTYIWHCHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 415.37, ALogP 3.14, HBA 3, HBD 3, PSA 73.47, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1
InChIKey: VJMQKZDATXNVBK-OVCLIPMQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 283.25, ALogP 0.62, HBA 6, HBD 1, PSA 107.32, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: ZPKQAKFFLWOJGU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 479.77, ALogP 6.79, HBA 4, HBD 1, PSA 68.29, QED 0.34