lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCNCCOCc1ccc(Cl)cc1)c1cccc2cnccc12
InChIKey: AUHWQSZMVMMRLM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.93, ALogP 2.97, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1NCCN2c1cc(OC)c(OC)cc1C
InChIKey: UYYWUTVXKGHMBC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.54, ALogP 3.54, HBA 8, HBD 1, PSA 71.98, QED 0.67
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C
InChIKey: WRICDWRVYZJBJC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 377.49, ALogP 4.29, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)N4CCOCC4)CCCC3)cc12
InChIKey: UGFABUVNULNZNU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.98, ALogP 1.24, HBA 6, HBD 3, PSA 153, QED 0.43
Compound (SMILES): CN1CCN(C(=O)C2(NS(=O)(=O)c3ccc4c(Cl)cnc(N=C(N)N)c4c3)CCCC2)CC1
InChIKey: KHAPOCZPLRRWRN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 494.02, ALogP 1.16, HBA 6, HBD 3, PSA 147.01, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: ATKADZVINWFQOE-SOFGYWHQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.31, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NCCN2c1ccc(C#N)cc1C
InChIKey: RUUCWHURNIHOLR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.51, ALogP 4.76, HBA 5, HBD 1, PSA 55.19, QED 0.8
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C
InChIKey: OKNDTLFCOOQXBL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 378.48, ALogP 3.68, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12
InChIKey: AOWXBWOMTITNDH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA in human wound fluid
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 340.77, ALogP 3.16, HBA 3, HBD 3, PSA 114.59, QED 0.5
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C#N)cc1C
InChIKey: ZZTDVMUKEGOBSG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 364.5, ALogP 4.16, HBA 6, HBD 1, PSA 68.08, QED 0.83
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C(C)=O)cc1C
InChIKey: AITIQURMMRAPNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 394.52, ALogP 4.62, HBA 5, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NCCN2c1ccc(C(C)=O)cc1C
InChIKey: KJPZLRJLKOPGHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 380.54, ALogP 5.09, HBA 5, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(C(C)=O)cc1C
InChIKey: YISHTNZLSQKFKB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.51, ALogP 4.01, HBA 6, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): NC(Cc1ccccc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: HJFKANRRGGLIMD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 315.38, ALogP 3.26, HBA 4, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): Cc1n[nH]cc1-c1ccccc1
InChIKey: XTXZCNATVCIKTR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 158.2, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): Cc1ccc(CNc2ncnc3[nH]cnc23)cc1
InChIKey: KOGDZGJILJKQJY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 239.28, ALogP 2.27, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): NC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: OKPZLGADXZOPNX-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.8, ALogP 3.72, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): CN1CCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: BUYKZKKPQMDSSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.36, ALogP 1.72, HBA 6, HBD 3, PSA 98.58, QED 0.78
Compound (SMILES): Cc1[nH]ncc1-c1ccc(CN)cc1
InChIKey: ZITSEBYALOAKQF-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 187.25, ALogP 1.84, HBA 2, HBD 2, PSA 54.7, QED 0.75
Compound (SMILES): Cc1n[nH]cc1-c1ccc(CCN)cc1
InChIKey: ILTOXASLQDKYJW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 201.27, ALogP 1.89, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): NCCCc1ccc(-c2cn[nH]c2)cc1
InChIKey: WBJDPGJHTKQADN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 201.27, ALogP 1.97, HBA 2, HBD 2, PSA 54.7, QED 0.79
Compound (SMILES): c1ccc(-c2cn[nH]c2)cc1
InChIKey: GPGKNEKFDGOXPO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 135000 nM (pChEMBL 3.869999885559082)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1nc(NCCCc2c[nH]cn2)c2nc[nH]c2n1
InChIKey: SFRIXAXFEKPVBF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 243.27, ALogP 1.12, HBA 5, HBD 3, PSA 95.17, QED 0.58
Compound (SMILES): CNC(c1ccc(Cl)cc1)c1ccc(-c2ncnc3[nH]cnc23)cc1
InChIKey: XXBKLDUYHYSMNJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.83, ALogP 3.98, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): N=C(N)SCc1cc(Cl)cc(Cl)c1O
InChIKey: FGOAJBDSBNKXNW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.14, ALogP 2.83, HBA 3, HBD 3, PSA 70.1, QED 0.56
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant PRMT1 by TRF assay
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): NCC(c1ccccc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: MWSMBSLUKDQMPK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 263.34, ALogP 3.17, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): c1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LKFDJWGYWDCRPC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.41, ALogP 3.75, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): NCC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: HWVGILTYGZFGLR-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 297.79, ALogP 3.82, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccccc2n1CCN1CCCC1
InChIKey: QUJRVBCKJSMBTH-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.35, ALogP 2.09, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: RHSLCAQORGTADX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.34, ALogP 2.87, HBA 6, HBD 3, PSA 95.34, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SCXAUENZKSNKQP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 237.24, ALogP 0.72, HBA 6, HBD 3, PSA 109.33, QED 0.71
Compound (SMILES): O=C(NCC1CCCCC1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: MBAXAWROWFFEGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.41, ALogP 2.93, HBA 6, HBD 3, PSA 95.34, QED 0.8
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 337.85, ALogP 4.4, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): NC[C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: HWVGILTYGZFGLR-QGZVFWFLSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 297.79, ALogP 3.82, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): NC[C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: HWVGILTYGZFGLR-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta by radiometric filter binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.79, ALogP 3.82, HBA 2, HBD 2, PSA 54.7, QED 0.77
Compound (SMILES): O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O
InChIKey: FZNVVFXYKYPFSL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.73, ALogP 2.86, HBA 6, HBD 2, PSA 92.43, QED 0.71
Compound (SMILES): Cn1c(=N)n(CC(=O)c2cccs2)c2ccccc21
InChIKey: KGOAHDHMLCSFNQ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.35, ALogP 2.4, HBA 5, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): O=C(NCCc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: YIJIHQLVOLKLDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.39, ALogP 2.59, HBA 6, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): C(#Cc1ccccc1)c1ccccc1
InChIKey: JRXXLCKWQFKACW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 178.23, ALogP 3.09, HBA 0, HBD 0, PSA 0, QED 0.54
Compound (SMILES): Nc1ccc(C#Cc2ccc(O)cc2)cc1
InChIKey: UEXPTYYZDKMACI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 209.25, ALogP 2.37, HBA 2, HBD 2, PSA 46.25, QED 0.52
Compound (SMILES): CNc1ccc(C#Cc2ccc(O)cc2)cc1
InChIKey: OAPVMXXRLKLWBL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 223.28, ALogP 2.83, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccc(C#Cc2ccc(O)cc2)cc1
InChIKey: FXZMAYYBAROYOY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 224.26, ALogP 2.8, HBA 2, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WDTQSNXGMIIUAG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.76, ALogP 2.24, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): OCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(F)cc1
InChIKey: FOJCBMFUGXGTIJ-JZJYNLBNSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 332.38, ALogP 3.72, HBA 4, HBD 1, PSA 37.52, QED 0.78
Compound (SMILES): COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: RCWHVQVJHLZELL-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 267.21, ALogP 2.72, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](NC(C)=O)Sc2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: JRWSZLDRIJBUBZ-GJCYDJOFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1551.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: ZWNUQDJANZGVFO-ITULWGTLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1533.24
Compound (SMILES): CS[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HPTFWQIEIVLQOX-CYCWPGSHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1549.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)[S+](C)[O-])C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VCYXYVFYPVPVGF-SBGSYDNWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1565.31
Compound (SMILES): CS[C@@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: HPTFWQIEIVLQOX-GHGJXBRZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1549.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)[S+](C)[O-])C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: VCYXYVFYPVPVGF-QUDAQTMVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1565.31
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](SC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: GFSHJVRBLLVKAZ-FYZIRFIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1551.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1
InChIKey: KEFJIAHSOLWSII-RUFKGVBESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1567.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@H](SC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
InChIKey: GFSHJVRBLLVKAZ-UQWNDQPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1551.28
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(C)=O)cc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)[S+]([O-])C(C)C)cc1
InChIKey: KEFJIAHSOLWSII-JBSZQXIRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in HEK293 cells assessed as inhibition of GnRH-induced luciferase response by reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1567.28
Compound (SMILES): Nc1ccc(C#Cc2ccc(N)cc2)cc1
InChIKey: WAUKJWLKPXRNKT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 208.26, ALogP 2.25, HBA 2, HBD 2, PSA 52.04, QED 0.52
Compound (SMILES): COc1ccc(C#Cc2ccc(N)cc2)cc1
InChIKey: RRWJYNWZNOPPEJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 223.28, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.6
Compound (SMILES): Nc1ccc(C#Cc2ccc(OCCOCCF)cc2)cc1
InChIKey: IVFBTENOJXIHHT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.35, ALogP 3.03, HBA 3, HBD 1, PSA 44.48, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(N3CCCCC3)nc2c1
InChIKey: KLJZYJJYRWZUKI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 2.56, HBA 3, HBD 1, PSA 41.15, QED 0.86
Compound (SMILES): O=c1[nH]cnc2ncc(-c3ccccc3)nc12
InChIKey: VGGMMAPLRYTTGG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.22, ALogP 1.38, HBA 4, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O
InChIKey: PPWYWNPYONMTBG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activity at Kir6.2/SUR1 KATP channels expressed in HEK293 cells assessed as repolarization of tolbutamide-induced membrane depolarization
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.3, ALogP 2.98, HBA 3, HBD 1, PSA 69.54, QED 0.78
Compound (SMILES): CNc1ccc(C#Cc2ccc(OCCOCCF)cc2)cc1
InChIKey: YPKBIBRBVZISSW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 313.37, ALogP 3.49, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc(OCCOCCF)cc2)cc1
InChIKey: AAMQLLDYAXISEB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 327.4, ALogP 3.52, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): CNc1ccc(C#Cc2ccc(OCCOCCO)cc2)cc1
InChIKey: BNVJHXUNJFCGPM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from human beta amyloid plaque in brain homogenates
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 311.38, ALogP 2.52, HBA 4, HBD 2, PSA 50.72, QED 0.61
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QLYJDJQUJRZDBS-FVMQRRFMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDPalphaMSH from human cloned melanocortin receptor 1b expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 995.15, ALogP 0.25, HBA 11, HBD 10, PSA 323.01, QED 0.09
Compound (SMILES): CN(C)c1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIKey: BLKVIZFBJYRZNA-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 453.35, ALogP 4.46, HBA 5, HBD 0, PSA 43.82, QED 0.44
Compound (SMILES): CNc1ccc(/C=C/c2cnc(OCCOCCOCCF)c(Br)c2)cc1
InChIKey: BVYDHFIWSSIQNH-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [15I]IMPY from Abeta peptide plaques in Alzheimer's disease patient brain
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.33, ALogP 4.44, HBA 5, HBD 1, PSA 52.61, QED 0.5
Compound (SMILES): c1cc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cs1
InChIKey: MBEYXNMHPBPYSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.44, ALogP 3.7, HBA 4, HBD 2, PSA 43.95, QED 0.77
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)Nc1ccc2[nH]ncc2c1
InChIKey: HCDNKTJUMCHZJG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 335.19, ALogP 4.19, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]ncc2c1
InChIKey: CXBJSHXVWUZPRT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 after 1 hr by FRET-based enzyme-coupled assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.3, ALogP 2.88, HBA 2, HBD 3, PSA 69.81, QED 0.68
Compound (SMILES): O=S(=O)(/C=C/c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)CS(=O)(=O)/C=C/c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: ILKBEPDBSHWEGE-FMWAKIAMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated integration activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 985.19, ALogP 12.59, HBA 10, HBD 0, PSA 123.66, QED 0.06
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: OTLLABLRJBVBHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 373.45, ALogP 4.85, HBA 4, HBD 0, PSA 42.68, QED 0.34
Compound (SMILES): CN(CCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: VUBALVZUDJIWHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.48, ALogP 5.24, HBA 4, HBD 0, PSA 42.68, QED 0.31
Compound (SMILES): CN(CCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: NDUSIOVFIPORBY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.51, ALogP 5.63, HBA 4, HBD 0, PSA 42.68, QED 0.27
Compound (SMILES): CN(CCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: NKJXMWCNCBVIAA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 415.53, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.23
Compound (SMILES): CCN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1OC
InChIKey: APQVLCHKJANNBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.61, ALogP 6.81, HBA 5, HBD 0, PSA 51.91, QED 0.16
Compound (SMILES): CN(CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: JUEPMIFCYDBLJZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 429.56, ALogP 6.41, HBA 4, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): CN(CCCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1ccccc1
InChIKey: QDZBIUGFNUHGNM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.59, ALogP 6.8, HBA 4, HBD 0, PSA 42.68, QED 0.18
Compound (SMILES): COc1ccc2c(=O)c3ccc(OCCCCCCCN(C)Cc4ccccc4)cc3oc2c1
InChIKey: OTZUHGHWYCAPIJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): COc1cc2oc3cc(OCCCCCCCN(C)Cc4ccccc4)ccc3c(=O)c2cc1OC
InChIKey: YXLAGEWUVMLQRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 489.61, ALogP 6.42, HBA 6, HBD 0, PSA 61.14, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: VQPIMTWJBHRDFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 403.48, ALogP 4.86, HBA 5, HBD 0, PSA 51.91, QED 0.31
Compound (SMILES): COc1ccccc1CN(C)CCCCCCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HCYIWPLGUFGDSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): COc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: BNLAZRSQWDVIQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 459.59, ALogP 6.42, HBA 5, HBD 0, PSA 51.91, QED 0.18
Compound (SMILES): CC(C)N(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: ARTZLFGRBPRUSQ-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): CCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: BEPDLJFOXMKERK-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 473.74, ALogP 6.39, HBA 3, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): CN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: YBXZQBHFQDJRHM-XNHWFUGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 459.72, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WVWDBEHIIDCZGH-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: JTOQURWMEPBQCH-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.75, ALogP 5.77, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: HEDHTKLUMVULAI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 460.7, ALogP 6.38, HBA 4, HBD 2, PSA 79.54, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KTRPZVZGJVLJJL-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.75, ALogP 6.54, HBA 3, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RUEIHLVFKJYLTK-NCCRKMCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 499.78, ALogP 6.93, HBA 3, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(N)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: BZLBFBAKHHAXJU-NGQOSGAJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 431.66, ALogP 5.4, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: CXUSCSFPEJRLOW-MVEHLLDSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.69, ALogP 5.66, HBA 3, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): CCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: MZVCCIVVBSZAFN-XNHWFUGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.72, ALogP 6.05, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): C#Cc1ccc(-c2ccccc2)cc1
InChIKey: BPBNKCIVWFCMJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04799
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 178.23, ALogP 3.33, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CCCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: CLCDMOARYHTFHN-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 473.74, ALogP 6.44, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: GRFRSLAQWWDZEZ-MHSPNPQUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.73, ALogP 7.47, HBA 3, HBD 1, PSA 60.36, QED 0.17
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: TWJKTACTIIDIJQ-VDUGTIBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.79, ALogP 8.25, HBA 3, HBD 1, PSA 60.36, QED 0.14
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: AVEMUXFNMGKYNB-LKJWXFBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 624.84, ALogP 9.03, HBA 3, HBD 1, PSA 60.36, QED 0.12
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: CDKOPVPFJIUNEN-ZORBKQAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.9, ALogP 9.81, HBA 3, HBD 1, PSA 60.36, QED 0.1
Compound (SMILES): CCCCCCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: SUAFJPUEGAMGKJ-WTERJPJVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 515.82, ALogP 7.61, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: RQRZTOHRDUOCND-FZHFXAEHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 680.95, ALogP 10.59, HBA 3, HBD 1, PSA 60.36, QED 0.09
Compound (SMILES): CCCCN(C)C(=O)CCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FYFLFLAUGWRSNM-BGDYOQMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 501.8, ALogP 7.17, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CN(C)C(=O)CCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: KTJCFCARYHSLOR-MVEHLLDSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.69, ALogP 5.61, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: NOXOAPUUSAOZKO-JKYRAWPWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 515.82, ALogP 7.56, HBA 3, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): CCN(CC)C(=O)CCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WFIFFEOLXKMDAX-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.74, ALogP 6.39, HBA 3, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: VCVCYJUYTCAJNM-OJGVHFQISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 529.85, ALogP 7.95, HBA 3, HBD 1, PSA 57.61, QED 0.25