lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: JYFQGBDESBWRFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 439.3, ALogP 1.93, HBA 5, HBD 4, PSA 161.45, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2)c(Cl)cc1Cl
InChIKey: ACXGLSVXHSHQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.25, ALogP 2.96, HBA 3, HBD 3, PSA 101.29, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NOCc2ccccc2)c(Cl)cc1Cl
InChIKey: GRUFKSMDCIXQKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.25, ALogP 2.89, HBA 4, HBD 3, PSA 110.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: KDTDEGGSJQMILQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nn2ccc3ccccc32)c(Cl)cc1Cl
InChIKey: PGWLRTGRYZCONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.26, ALogP 3.37, HBA 4, HBD 3, PSA 106.22, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)NCCCN2CCOCC2)c(Cl)cc1Cl
InChIKey: VYRYQYXOELMZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 411.31, ALogP 1.48, HBA 5, HBD 3, PSA 113.76, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)cc1Cl
InChIKey: NEOUNNBYXWJPAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 487.37, ALogP 2.72, HBA 6, HBD 2, PSA 114.2, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccccc2)c(Cl)cc1Cl
InChIKey: OBFPEYWEUSRBRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.32, ALogP 2.27, HBA 4, HBD 4, PSA 113.32, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=S)Nc2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: RGMGKPUNJVYVII-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.76, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: DOZNSHKNXZSNGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 481.34, ALogP 1.28, HBA 6, HBD 4, PSA 164.53, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccco2)c(Cl)cc1Cl
InChIKey: PYZZJTFGTTYUOY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 378.19, ALogP 1.31, HBA 5, HBD 3, PSA 131.5, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccccc2)c(Cl)cc1Cl
InChIKey: VDESYSBEVLTBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.23, ALogP 1.72, HBA 4, HBD 3, PSA 118.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl
InChIKey: LWAMOQPQBBBGPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 422.68, ALogP 2.37, HBA 4, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1
InChIKey: WQUJCRUOTMPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned transmembrane tumor-associated catalytic domain of carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 402.26, ALogP 2.02, HBA 4, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccccn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: TUGLCXDNPZXHHN-ZMRSBPIZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.66, ALogP 5.08, HBA 6, HBD 1, PSA 76.49, QED 0.37
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KELRBTWVTDHIHS-KGTFJIFRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 500.7, ALogP 5.18, HBA 6, HBD 2, PSA 83.83, QED 0.32
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: GFQOLQIWVXUSEO-HMQJICCGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 501.69, ALogP 4.57, HBA 7, HBD 2, PSA 96.72, QED 0.33
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(N)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: OWLSZODKAZOOLP-PLQLVBBOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 486.68, ALogP 4.66, HBA 7, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCCC(O)C3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: UCALKYGDSCLCAF-POJKVFINSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(NC(=O)CN3CCC(O)CC3)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: JCNNVJAIWLPOMY-JETXTKBJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 627.85, ALogP 4.48, HBA 9, HBD 3, PSA 129.06, QED 0.22
Compound (SMILES): C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIKey: KPVIXBKIJXZQJX-FCEONZPQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 507.74, ALogP 3.87, HBA 7, HBD 3, PSA 109.85, QED 0.38
Compound (SMILES): COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc32)c1C
InChIKey: HAXIOICGNCICAB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.38, ALogP 2.49, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: BLNAAWXUNQHVNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.44, ALogP 1.28, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1
InChIKey: HTYQZSAJLSHXHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.38, ALogP 1.81, HBA 7, HBD 2, PSA 102.16, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1
InChIKey: BPOMAKFXYIVWGA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.4, ALogP 0.92, HBA 8, HBD 2, PSA 111.39, QED 0.64
Compound (SMILES): COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1
InChIKey: LCCDAYCGXSEETO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.44, ALogP 0.98, HBA 8, HBD 2, PSA 105.4, QED 0.63
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: KVPYWPCXOCOBAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SBPFCSOBZCUMQN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 431.56, ALogP 4.27, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YRZQLUTYTYKRDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.59, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: ACUKXRUOCHOLBD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 429.61, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: AUCKVKQWGROOGP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: BJMNCHJRROFKRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: GTVKVGHYJRVQGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 447.6, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QAQUWJFCRJVGJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 443.64, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: OVZPENSQGYNDQT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.59, ALogP 4.47, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: FYSUGESXRLOXAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: CPZASVBTBWSZLR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.58, ALogP 4.61, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: GACONIJYXPIXDE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.62, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CEGPXKHTVSCYAW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 439.6, ALogP 4.62, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MZSXYSXQJAPVNT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPYIRDDXPIEZRB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: IBOXUSBJIPXXOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.59, ALogP 4.76, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCURIJNJFSBELZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 453.63, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XHHULPRRINQQSR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 441.62, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BEGLUOXVRUSEEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LHDSHLFQMHMVNH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AWQUIYNPVXQIKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 459.61, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DVJNJECXHHZMFU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in HEK293 cells by LC-MS/MS analysis
Measurement: Ki = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 455.65, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1
InChIKey: KLKWSPDHDLEUBI-VAWYXSNFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.62, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c3c([nH]c12)-c1cccnc1NC(=O)C3)Nc1ccccc1
InChIKey: XACYBDLLGKIZLC-VAWYXSNFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.38, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 2477 nM (pChEMBL 5.610000133514404)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: RTLWHVNMZFCSDU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.92, ALogP 5.02, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: ZLUCWPDQINEIOK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 0, PSA 32.51, QED 0.69
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: MKNOKGDTUIIQRL-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor by PDSP assay
Measurement: Ki = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.91, ALogP 5.23, HBA 3, HBD 0, PSA 19.62, QED 0.61
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5-HT2A receptor by PDSP assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibition of mouse DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged human DHODH (amino acid residues 30 to 396) expressed in Escherichia coli BL21 cells assessed as orotic acid production using dihydroorotate as substrate by DCIP dye-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: KAHGRTFKEJELQL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.74, ALogP 5.04, HBA 4, HBD 2, PSA 64.07, QED 0.58
Compound (SMILES): Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl
InChIKey: IKURNPPRPBOJIH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 323.18, ALogP 3.05, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1
InChIKey: ZQMUEFCLRDQIPA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.88, ALogP 3.17, HBA 7, HBD 2, PSA 83.44, QED 0.63
Compound (SMILES): Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl
InChIKey: QAKLYMPRDNHSCY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.83, ALogP 3.59, HBA 7, HBD 2, PSA 95.42, QED 0.63
Compound (SMILES): CC(Oc1ccc2nc(N)n(CC(O)c3ccc(C(F)(F)F)cc3Cl)c2n1)C(F)(F)F
InChIKey: POQVSNVXDFTBIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 468.79, ALogP 4.75, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CCC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: UJOCWYJFYFOBLR-CRYYDKFDSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 83120 nM (pChEMBL 4.079999923706055)
Descriptors: MW 478.63, ALogP 7.05, HBA 5, HBD 0, PSA 53.99, QED 0.24
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\COC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: NIKCPSATYGTTMA-RPCRKUJJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 = 38530 nM (pChEMBL 4.409999847412109)
Descriptors: MW 480.6, ALogP 5.9, HBA 6, HBD 0, PSA 63.22, QED 0.28
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CNC/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: DDAUUFHOQWDQAE-RPCRKUJJSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 88420 nM (pChEMBL 4.050000190734863)
Descriptors: MW 479.62, ALogP 5.47, HBA 6, HBD 1, PSA 66.02, QED 0.32
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(OCC)OCC)cc3)C2=O)cc1
InChIKey: SYSVLGHQDUURRS-BFNWXZRRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.64, ALogP 5.81, HBA 6, HBD 0, PSA 57.23, QED 0.27
Compound (SMILES): CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: LNSBOWGBLGUITB-QGOAFFKASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 322.4, ALogP 4.58, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): CCOC(OCC)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1
InChIKey: NDEHDMRZWMNMPY-LFIBNONCSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 52220 nM (pChEMBL 4.28000020980835)
Descriptors: MW 378.47, ALogP 4.79, HBA 4, HBD 0, PSA 52.6, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=C2/CCC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1
InChIKey: RMXPZACONAODOR-MGYAYREDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) after 5 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.5, ALogP 4.86, HBA 7, HBD 0, PSA 109.83, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)c([N+](=O)[O-])c1
InChIKey: QMNVHPSDQQWYCL-GXDHUFHOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 mins by spectrophotometric analysis
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.34, ALogP 3.48, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.62, ALogP 5.12, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: DJDJKAVIQKSVPS-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 467.5, ALogP 4.21, HBA 6, HBD 2, PSA 102.68, QED 0.54
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1ccc(F)cc1
InChIKey: FNMJXTBTWXLVJG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by competitive binding Assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 437.47, ALogP 4.2, HBA 5, HBD 2, PSA 93.45, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: PPGPPDAKFCUXOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.55, ALogP 5.77, HBA 6, HBD 4, PSA 122.03, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: BTWVWABAWDKQNJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.54, ALogP 6.18, HBA 6, HBD 4, PSA 125.11, QED 0.19
Compound (SMILES): C=CC(=O)NCC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIKey: SMOPKEHQPPXRSH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) after 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 617.59, ALogP 5.29, HBA 7, HBD 5, PSA 154.21, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cc(F)c(O)c(OC)c2)cc(F)c1O
InChIKey: WYTDPUYUSRWWCD-GGWOSOGESA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 transcriptional activity in human HaCaT cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 404.37, ALogP 3.65, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc3ncc4c(c3c2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
InChIKey: KJJMEHVNOCXOAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.49, ALogP 4.08, HBA 7, HBD 0, PSA 81.43, QED 0.44
Compound (SMILES): Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3ccccc3ncc21
InChIKey: MWAHOZFQKVIXRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 15849 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 3.68, HBA 5, HBD 0, PSA 63.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: XNBLOPAXLWLHBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.42, ALogP 4.25, HBA 5, HBD 0, PSA 52.71, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)n(C)c3cnc4ccc(-c5ccncc5)cc4c32)cc1
InChIKey: RVRKWOCAZWNINC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3K-delta assessed as inhibition of Ptdlns(3,4,5)P3 phosphorylation after 1 hr by TR-FRET analysis
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.42, ALogP 3.95, HBA 6, HBD 0, PSA 61.94, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3cc(CC=C(C)C)c(O)c(OC)c3)[nH]n2)cc(CC=C(C)C)c1O
InChIKey: QDPLDWHKADLDOC-UTLPMFLDSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO-mediated 5-HETE formation in LPS-stimulated human monocytes preincubated for 15 mins before arachidonic acid substrate addition measured after 30 mins by UPLC-MS/MS analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.64, ALogP 7.2, HBA 5, HBD 3, PSA 87.6, QED 0.26
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5C(F)(F)F)c(=O)cc4C)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: JYBQEMYHVMILOJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 425.42 nM (pChEMBL 6.369999885559082)
Descriptors: MW 707.68, ALogP 6.4, HBA 10, HBD 1, PSA 117.04, QED 0.12
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c(NC=O)c3)cc2)cc1-c1ccccc1
InChIKey: PZCSJBQJENRLHD-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 receptor in BEAS-2B cells assessed as cAMP accumulation by radioimmunoassay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.6, ALogP 5.25, HBA 6, HBD 5, PSA 102.85, QED 0.1
Compound (SMILES): COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: LGFPFBZHAODPHC-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 521.62, ALogP 5.52, HBA 6, HBD 5, PSA 106.61, QED 0.16
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccccc1)P(=O)(O)O
InChIKey: HVGLTRLVWUDEJR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 331.18, ALogP -0.4, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JLXXIHBBQZRECY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 365.62, ALogP 0.26, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O
InChIKey: QKVWIEXPHPPFNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.08, ALogP 0.37, HBA 4, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=C(NC(P(=O)(O)O)P(=O)(O)O)c1ccc(Br)cc1
InChIKey: DZEUVTPRJSYTQV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.02, ALogP 0.82, HBA 3, HBD 5, PSA 144.16, QED 0.49
Compound (SMILES): O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1
InChIKey: UVNARDNPHQIFFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 395.06, ALogP 0.86, HBA 4, HBD 4, PSA 149.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: ZHULBIHONRXGPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 345.21, ALogP -0.09, HBA 4, HBD 5, PSA 161.23, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: JPGBTOAGOAJLCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.21, ALogP -0.39, HBA 5, HBD 5, PSA 170.46, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: YWLUKEMIKYQFFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: NYHZYLUEWGHESJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.18, ALogP -0.49, HBA 6, HBD 5, PSA 204.37, QED 0.24
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: SZOCMHFDKYEXMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 407.28, ALogP 1.27, HBA 4, HBD 5, PSA 161.23, QED 0.45
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O
InChIKey: PGZULCLASVMFOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.31, ALogP 1.33, HBA 5, HBD 5, PSA 161.23, QED 0.44
Compound (SMILES): O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: GGXPSOYEDIWMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 441.72, ALogP 1.92, HBA 4, HBD 5, PSA 161.23, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: QVQWZOSZWYYZDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.3, ALogP 1.28, HBA 5, HBD 5, PSA 170.46, QED 0.4
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1
InChIKey: OYDJNQORFHAAEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 pretreated for 15 mins by stopped flow CO2 hydrase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 452.27, ALogP 1.18, HBA 6, HBD 5, PSA 204.37, QED 0.23
Compound (SMILES): C#CCN(Cc1ccc(O)c2ncccc12)C(C#N)CCC1CCN(Cc2ccccc2)CC1
InChIKey: ATRSFRGWPPYVGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver homogenate preincubated for 240 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 452.6, ALogP 4.96, HBA 5, HBD 1, PSA 63.39, QED 0.47
Compound (SMILES): C#CCN(C)Cc1ccc(O)c2ncccc12
InChIKey: FQFLPZZATVCNLA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition Assay: MAO-A and MAO-B activity was measured using radioactive substrates. The substrate for MAO-A was 5 HT and for MAO-B was PEA. When measuring the activity of MAO-A, the MAO-B activity was inhibited with deprenyl and when measuring the activity of MAO-B the activity of MAO-A was inhibited with clorgylin. Blank samples were produced using TCP to inhibit both of the enzymes. The metabolites were extracted to toluene and read in a β -counter. The results are expressed in relative activity and normalized to the amount of protein in the tissue. Figs. 1 and 2 show MAO-A/MAO-B activity of compounds 3, 4 and of 0-Methyl-M3O at various concentrations (10 -"5 -10 -"8 ). As presented in Figs. 1 and 2, it can be seen that compounds 3, 4 and 0-Methyl-M3O were all potent inhibitors of MAO-A and MAO-B extracted from rat brain, compound 3 clearly the most potent inhibitor of the three compounds.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 226.28, ALogP 2.01, HBA 3, HBD 1, PSA 36.36, QED 0.81