lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(COc2ccn(-c3ccc(OCCN4CCCC4)cc3)c(=O)c2)cc1
InChIKey: ZITSWKKGCZZGDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 420.51, ALogP 3.9, HBA 6, HBD 0, PSA 52.93, QED 0.53
Compound (SMILES): O=c1cc(OCc2ccc(C(F)(F)F)cc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: HPMOYSAWXGTKNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 458.48, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.48
Compound (SMILES): O=c1cc(OCc2ccc3ccccc3c2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: OLOYPXPKAJGIQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 440.54, ALogP 5.04, HBA 5, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: LOVAEQYMKDVCHF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 404.51, ALogP 4.28, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1-c1ccc(OCCN2CCCC2)cc1
InChIKey: BZNSXKFFBJLSJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): CN(C)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: AITUVWNTUJSLMG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 364.44, ALogP 3.36, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): CCN(CC)CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: BZUVXLPHVGFEJA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 392.5, ALogP 4.14, HBA 5, HBD 0, PSA 43.7, QED 0.52
Compound (SMILES): CC(C)N(CCOc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1)C(C)C
InChIKey: YHMGBTHOLTYBSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 420.55, ALogP 4.91, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): CN1CCCC1COc1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1
InChIKey: JTXZPQNLRJKZDT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanesulfonamide from human ERG expressed in HEK293 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 390.48, ALogP 3.89, HBA 5, HBD 0, PSA 43.7, QED 0.61
Compound (SMILES): Cc1ccc2nc(CCc3nc(-c4ccccc4)cn3C)n3nc(C)cc3c2c1
InChIKey: PXIUKGSKVQLIBW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.48, ALogP 4.69, HBA 5, HBD 0, PSA 48.01, QED 0.45
Compound (SMILES): Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1
InChIKey: VVYNKZKNFFKZDW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cn3)CC2)cc1)C(F)(F)F
InChIKey: DLFDULGVWFEIQL-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 523.53, ALogP 4.57, HBA 5, HBD 2, PSA 105.75, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCO)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: YLQIKHMQVAPNBW-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.55, ALogP 5.32, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: HUDRNHDOXYDWCB-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 488.55, ALogP 4.82, HBA 3, HBD 2, PSA 83.63, QED 0.59
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: GGXWRFSOCBTDDI-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 502.58, ALogP 5.21, HBA 3, HBD 2, PSA 83.63, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CNS(C)(=O)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: KVTMYUXPWDQIDC-RNXOBYDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 538.63, ALogP 4.49, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIKey: VFGFRIGGCSGPDL-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.55, ALogP 5.04, HBA 4, HBD 2, PSA 92.86, QED 0.55
Compound (SMILES): CC(=O)NC[C@]1(c2ccccc2)CC[C@H](N(C(=O)c2ccc([C@](C)(O)C(F)(F)F)cc2)C2CC2)CC1
InChIKey: BETHBGQFJVIKOK-URORMMCBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 502.58, ALogP 5.08, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: ARBJQRGIOIYLRN-PUUVEUEGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: ZEHMTRACVGXAFW-YGPDHOBYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 520.57, ALogP 5.35, HBA 3, HBD 2, PSA 83.63, QED 0.46
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIKey: XKUMUYGOIJXCQV-XZZVZQAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIKey: YBEVGNPGCWXRME-HRNNMHKYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 522.54, ALogP 5.18, HBA 4, HBD 2, PSA 92.86, QED 0.49
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIKey: FBUPZUHESVQHAC-OPXMRZJTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.54, ALogP 4.43, HBA 5, HBD 2, PSA 105.75, QED 0.58
Compound (SMILES): C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3cscn3)CC2)cc1)C(F)(F)F
InChIKey: RJQCXBMQQJZVIC-TZYHBYERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of 3% human serum albumin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.57, ALogP 4.49, HBA 6, HBD 2, PSA 105.75, QED 0.57
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)C1SCCN1S(=O)(=O)c1ccccc1F)C(C3)C2
InChIKey: WIDBTZLJSHUYHO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cells after 3 hrs by HTRF cortisol assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.59, ALogP 1.69, HBA 5, HBD 2, PSA 109.57, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1
InChIKey: SMJAMOAYGIVKRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 359.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.22, QED 0.6
Compound (SMILES): O=C1Nc2ccc(OCc3ccccc3)cc2C1=O
InChIKey: XLEOHANMYAZMTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2cc(OCc3ccccc3)ccc2C1=O
InChIKey: SJUHDYWILSOYEK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 253.26, ALogP 2.4, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C1Nc2ccc(CCc3ccccc3)cc2C1=O
InChIKey: FCTQZOHOVPUDAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2cc(CCc3ccccc3)ccc2C1=O
InChIKey: OPKIDFCIZKLJMH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 251.28, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C1Nc2ccc(Oc3ccccc3)cc2C1=O
InChIKey: QRQYMVJZIYRTEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2cc(Oc3ccccc3)ccc2C1=O
InChIKey: KJRFDFQYKHLWCA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 239.23, ALogP 2.61, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1Nc2ccc(-c3ccccc3)cc2C1=O
InChIKey: SCYQIRIBDBKXGG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2cc(-c3ccccc3)ccc2C1=O
InChIKey: WBDQMTSHOJHWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 223.23, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): O=C1Nc2ccc(CCCCc3ccccc3)cc2C1=O
InChIKey: YDFHXRXYAUFCCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.34, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Oc3ccc(Cl)cc3)cc2C1=O
InChIKey: LLOLEBNEICIPHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 273.68, ALogP 3.27, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Nc1cccc(/C=C/c2ccccc2)c1
InChIKey: STNDIHAVRCIBCC-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in insect cells by fluorescence assay
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.26, ALogP 3.44, HBA 1, HBD 1, PSA 26.02, QED 0.58
Compound (SMILES): CC(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: SKHUMRSIWUJZLG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.49, ALogP 4.01, HBA 3, HBD 2, PSA 58.36, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: WSZXJGMRKVWQMQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.47, ALogP 3.62, HBA 3, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCC2CCCCC2)cc1
InChIKey: RRJOKUJDATUVCA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 377.53, ALogP 4.54, HBA 3, HBD 2, PSA 58.36, QED 0.78
Compound (SMILES): CCCCCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: JTQATWGVTYJOFY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 351.49, ALogP 4.15, HBA 3, HBD 2, PSA 58.36, QED 0.7
Compound (SMILES): CC(C)(C)CCNCc1ccc(N2CCCc3cc(C(N)=O)ccc32)cc1
InChIKey: RDLWAHGUMRAINK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.52, ALogP 4.4, HBA 3, HBD 2, PSA 58.36, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MHMZXSWPNPTRJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccs2)cc1
InChIKey: UEJHOGALMBEICD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.54, ALogP 4.26, HBA 4, HBD 2, PSA 58.36, QED 0.59
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCc2cccc(F)c2)cc1
InChIKey: BZYRMCWIFYJDQA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.47, ALogP 4.3, HBA 3, HBD 2, PSA 58.36, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCc2cccc(F)c2)cc1
InChIKey: ZMVONCRUSPSYFZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.5, ALogP 4.34, HBA 3, HBD 2, PSA 58.36, QED 0.58
Compound (SMILES): CC1(C)CCC(NCc2ccc(N3CCCc4cc(C(N)=O)ccc43)cc2)CC1
InChIKey: QCELLVWEWPFFJJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.56, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)cc1
InChIKey: WAMNYXSYMFPZCW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.52, ALogP 4.13, HBA 3, HBD 2, PSA 58.36, QED 0.68
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccc(F)cc3C2)cc1
InChIKey: GETAIAPAYGYKHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2CCOCC2)cc1
InChIKey: ZAMOPJQSIOHWTQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.53, ALogP 3.78, HBA 4, HBD 2, PSA 67.59, QED 0.7
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2CCN(C3CCOCC3)CC2)cc1
InChIKey: KNCBWLPRVGFIGB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.61, ALogP 3.6, HBA 5, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(CNCCC2=CCCCC2)c1
InChIKey: TWMQOWPVAYQCMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 389.54, ALogP 4.85, HBA 3, HBD 2, PSA 58.36, QED 0.53
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cccc(C(=O)NCCC2=CCCCC2)c1
InChIKey: LPMUAJZQFSNIBG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.53, ALogP 4.49, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNC1Cc2ccccc2C1
InChIKey: ZEZRSLZPDWJTOF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: WXVWWJSTSHLJIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.51, ALogP 4.27, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(CNC2Cc3ccccc3C2)c(F)c1
InChIKey: HOFDLRTVYHOXTG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.5, ALogP 4.41, HBA 3, HBD 2, PSA 58.36, QED 0.63
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(C(F)(F)F)c1
InChIKey: UBOJGCQPKPOMDV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.52, ALogP 5.15, HBA 3, HBD 2, PSA 58.36, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2Cc3ccccc3C2)c(Cl)c1
InChIKey: FVKGMUUQKBJQCS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.97, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.61
Compound (SMILES): Cc1cc(CNC2Cc3ccccc3C2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: RTMKJNVIHXHNIO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.55, ALogP 4.44, HBA 3, HBD 2, PSA 58.36, QED 0.65
Compound (SMILES): Cc1cc(CNCCC2=CCCCC2)ccc1N1CCCc2cc(C(N)=O)ccc21
InChIKey: YDNWOYMILPCFGF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): Cc1cc(N2CCCc3cc(C(N)=O)ccc32)ccc1CNCCC1=CCCCC1
InChIKey: MQJIODLKUZQOLV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.57, ALogP 5.16, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): C1=C(CCNCc2ccc(N3CCCc4ccccc43)cc2)CCCC1
InChIKey: AARVZQPNWZBFDD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.52, ALogP 5.75, HBA 2, HBD 1, PSA 15.27, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCN2c1ccc(CNCCC2=CCCCC2)cc1
InChIKey: MDUIKRFGUHZVCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as [35S]GTPgammaS binding by SPA
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.53, ALogP 5.45, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): Cl.O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: FOPKIAOCZASBMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cl.NCCC(=O)Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: GIKJUHPCTLLYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.46, ALogP 2.84, HBA 5, HBD 3, PSA 117.94, QED 0.48
Compound (SMILES): Cl.O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: OGBKOVKIKJBWGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 3011 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.52, ALogP 3.49, HBA 5, HBD 3, PSA 103.95, QED 0.46
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: ZZMKDSUXUVQHOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 390.9, ALogP 3.21, HBA 5, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2n[nH]c3ccc(NC4CCNCC4)cc23)cc1.Cl
InChIKey: NFXNBSVLZRHYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.53, ALogP 3.68, HBA 5, HBD 3, PSA 86.88, QED 0.61
Compound (SMILES): Cl.O=S(=O)(c1ccc2ccccc2c1)c1n[nH]c2ccc(NC3CCNCC3)cc12
InChIKey: CBOBTUDJCUNBQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor
Measurement: Ki = 4347 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.51, ALogP 3.71, HBA 5, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): N[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-JSGCOSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-TZMCWYRMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-OCCSQVGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): N[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: INFXKGQBKNZHOQ-GXTWGEPZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 292.21, ALogP 4.4, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-ZFWWWQNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-HIFRSBDPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: KDERKEZKMQCRPQ-DZGCQCFKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-HOCLYGCPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GDBMZVCRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-ZBFHGGJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: DVCQRBZBVYAGNZ-GOEBONIOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 320.26, ALogP 5, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-ABAIWWIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-XHDPSFHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-NHYWBVRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): NC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: AUOZLNRXVPELRP-IAQYHMDHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.24, ALogP 4.65, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-MLGOLLRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-WBMJQRKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NDCNHLIWHOBKGK-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.26, ALogP 4.91, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-DYVFJYSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)C[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WUSGTAILSJGBRD-GUYCJALGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.29, ALogP 5.25, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): NCC[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-WBMJQRKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): NCC[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: SNDGNPRZZZPUAX-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.26, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-SJORKVTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-IAGOWNOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN[C@H]1CCc2ccccc2[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: YTBOYUYWXPLZQM-DLBZAZTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.24, ALogP 4.66, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C)(C)c1cc[n+](CCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
InChIKey: KIVVMPNSBMASKO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor complex by Lineweaver-Burk plot
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.64, ALogP 5.9, HBA 0, HBD 0, PSA 7.76, QED 0.38
Compound (SMILES): CC(C)(C)c1cc[n+](/C=C2\C=CC3=CC/C(=C\[n+]4ccc(C(C)(C)C)cc4)C=C3C2)cc1.[Br-].[Br-]
InChIKey: DCEAWDIOMSUCFR-BAXPPBTCSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant AChE assessed as dissociation constant for enzyme-inhibitor-substrate complex by Lineweaver-Burk plot
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.63, ALogP 6.46, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1coc2ccccc2c1=O
InChIKey: NVUUCSMDDBUOOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.77
Compound (SMILES): O=C(Nc1ccc(I)cc1)c1coc2ccccc2c1=O
InChIKey: YBVRKIFSPHOAAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 391.16, ALogP 3.65, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: ZPHGXJAOXHSRAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells after 15 mins by fluorimetric assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): c1ccc(-c2cc3ccccc3o2)cc1
InChIKey: HXMZLDUBSSPQIB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.23, ALogP 4.1, HBA 1, HBD 0, PSA 13.14, QED 0.57
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: MRCUMHGGUAFXSG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.37, ALogP 5.46, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2CCc3ccccc3C2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: KRPUFNAIBFHUHU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 499.39, ALogP 5.5, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): Cc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIKey: IFWLWDBQOZCTFZ-HSZRJFAPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma DNA binding domain expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 499.39, ALogP 5.33, HBA 4, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: ISUQWNITGXDZNG-UHFFFAOYSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant beta-carbonic anhydrase Rv3273 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8