lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: GIYGDACJXMLIID-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 403.5, ALogP 3.4, HBA 5, HBD 0, PSA 83.76, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: XHANIROKGXHRNZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 376.5, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl
InChIKey: HXRBMSYXIBQMRR-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 584.01, ALogP 4.75, HBA 7, HBD 2, PSA 85.49, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: NOVRKZNBTPUNRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 518.61, ALogP 5.9, HBA 6, HBD 1, PSA 102.1, QED 0.36
Compound (SMILES): CCCOC(=O)N1CCC(C(=O)O)=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
InChIKey: VMEIKRBUQFUYSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.58, ALogP 5.45, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: TWWKXZDIDHDHRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays were carried out using the method of Anastassiadis et al., Nat. Biotechnol. (2011) Vol. 29, No. 11, pp. 1039-1045 (which is herein incorporated by reference in its entirety); 10 uM was the starting concentration with a 3-fold series dilution (10 doses) and the final ATP concentration was 10 uM.
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIKey: DFFWGGJNBZJCEH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11-beta-HSD2 by SPA assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 309.46, ALogP 4.64, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1
InChIKey: VFTQRHWULYJKCI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11-beta-HSD2 by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.41, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): C1CCCn2c(nnc2C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KTYRDCHIMJKQQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 285.44, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: KJBXOWKVXHJXGA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 515.44, ALogP 3.81, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4cccc(Cl)c4s3)ccc2Cl)c1
InChIKey: VPPLBZFNSZPKNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 461.76, ALogP 7.5, HBA 5, HBD 0, PSA 55.14, QED 0.31
Compound (SMILES): O=C(Cn1c(=O)cnc2cc(Cl)c(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: PHGQFDGZFPQJNG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.44, ALogP 4.57, HBA 5, HBD 0, PSA 58.44, QED 0.52
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3nc4ccccc4s3)ccc2Cl)c1
InChIKey: MGLVBVHKXIGSHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 54.92 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.31, ALogP 6.85, HBA 5, HBD 0, PSA 55.14, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1
InChIKey: AOIKBWIBFXPPRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.39, ALogP 5.03, HBA 6, HBD 0, PSA 96.7, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)CC(C)(C)N1[O]
InChIKey: PXVRVFIJDZLVNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.71, ALogP 2.79, HBA 6, HBD 4, PSA 153.53, QED 0.41
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2Cl)CC(C)(C)N1[O]
InChIKey: OGPGDXJNUSGCSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.98, ALogP 2.64, HBA 4, HBD 3, PSA 107.36, QED 0.65
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#C[Si](C)(C)C)nc31)[C@H](O)[C@@H]2O
InChIKey: RDYPNVDYKVTREJ-YZSDQEEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 525.09
Compound (SMILES): C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: SOFGQQQVQZQJFS-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.53, ALogP 3.79, HBA 5, HBD 0, PSA 83.76, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): C[C@H]1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: MTSLDTODTZFOKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.5, ALogP 2.18, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SPDVKAGTBUKKTB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.47, ALogP 1.79, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-RBDMOPTHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NC2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1
InChIKey: DLOPBVUKEBCWFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 394.54, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: DWJXYEABWRJFSP-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) mediated Notch signaling by cell based luciferase reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCc3ccccc3)C2)c1
InChIKey: GWELIVAUXVQTDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 552.63, ALogP 6.24, HBA 6, HBD 1, PSA 102.1, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(c3nccc(C(F)(F)F)n3)C2)c1
InChIKey: JBDJCTCTEBLBKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 564.56, ALogP 5.91, HBA 7, HBD 1, PSA 101.58, QED 0.27
Compound (SMILES): Cc1cc2c(cc1C)N(CC(=O)N1CCCC(c3ccccc3)C1CN1CCCC1)C(=O)CO2
InChIKey: BZSFGIPFIXKNRM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 461.61, ALogP 3.9, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2)c(Cl)c1
InChIKey: PCUWRGFJGCYISU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 525.8, ALogP 5.73, HBA 6, HBD 1, PSA 105.49, QED 0.42
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(N)(=O)=O)cc2F)CC(C)(C)N1[O]
InChIKey: UQGWOFDJDGGYOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.53, ALogP 2.13, HBA 4, HBD 3, PSA 107.36, QED 0.67
Compound (SMILES): CC1(C)CC(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)CC(C)(C)N1[O]
InChIKey: HDPJBOUSQSOFQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 413.59, ALogP 1.71, HBA 4, HBD 3, PSA 107.36, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=S)Nc2cccc(S(N)(=O)=O)c2)CC(C)(C)N1[O]
InChIKey: JSZPRBQUPHQWPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 by CO2 hydration stopped-flow assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 385.54, ALogP 1.99, HBA 4, HBD 3, PSA 107.36, QED 0.69
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(C(F)(F)F)ccc12.[Na+]
InChIKey: ONHNGAHUZXYJAX-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity against EP3 receptor by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.38, ALogP 5, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: ZPPVPTRSLJZYRP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.95, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: RHKQQHPQMQOKLJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 372.53, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: QBYHIWHXBCPYCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.58, ALogP 3.21, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: OHUWYUPGBKXSBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.59, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: GUAYRGLBYUIBCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 418.56, ALogP 2.71, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: SAJLLMGPNQDUBM-BRPLTFKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)Oc3ccccc3)CCC2CC(=O)O)c1
InChIKey: IIGKUFIQZADLCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.62, ALogP 6.35, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2CC(=O)O)c1
InChIKey: IMJNPIXMADXNLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 520.63, ALogP 5.94, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)Oc3ccccc3)C2)c1
InChIKey: YWFYFXSFZPEXLO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 538.6, ALogP 6.4, HBA 6, HBD 1, PSA 102.1, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIKey: WYXZDIRWTKEHGJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.42, ALogP 2.96, HBA 7, HBD 2, PSA 131.3, QED 0.51
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: SYNTYRNKHJSTLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 502.44, ALogP 4.59, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): O=C1COc2cc(Cl)c(Cl)cc2N1CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: HFKOPAUXFQJXCN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 518.44, ALogP 3.83, HBA 5, HBD 0, PSA 62.32, QED 0.6
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Br)ccc12.[Na+]
InChIKey: VNIOXXKKXALQPN-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity against EP3 receptor by FLIPR assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 379.28, ALogP 4.75, HBA 4, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): C#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: LUOMIGGBSDWMMY-QKWCYAJMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 452.9, ALogP 1.1, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CC(C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: VAJPOKTVLOMVIM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: DAJKQJMXMSAPCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 351.86, ALogP 2.55, HBA 4, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: JEDMJGUYLWTGKO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.41, ALogP 1.9, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
InChIKey: VJVLLYXNCKJIIY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.44, ALogP 2.21, HBA 4, HBD 0, PSA 53.51, QED 0.87
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-NSHDSACASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human Androgen receptor in human MDA-MB-453 cells
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1Cl
InChIKey: BUONDJSCFQDMKL-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.01, ALogP 5.77, HBA 6, HBD 1, PSA 65.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZHZOQUQDUAAVIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.56, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: NMLQEDQDZYWDQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.61, ALogP 3.35, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: JTVCWQUNPMKMER-BQYLNSIHSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 809.02, ALogP 4.53, HBA 9, HBD 6, PSA 210.13, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)C3)cc1S(=O)(=O)N1CCOCC1
InChIKey: KCRUDDASSAEKRZ-UCNVEGJOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.58, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(CC(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: PBQCEEAEDZVCNH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 518.61, ALogP 6, HBA 6, HBD 1, PSA 102.1, QED 0.35
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: AESPUDBVEVJROB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2CN(C(=O)OCC(C)C)CCC2C(=O)O)c1
InChIKey: XIUDSCBTVUHYMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 506.6, ALogP 5.55, HBA 6, HBD 1, PSA 102.1, QED 0.41
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: VAPFYVRZDCWUAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 520.5, ALogP 4.55, HBA 5, HBD 0, PSA 45.25, QED 0.49
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(OC)ccc4OC)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: FMVGOCSAVOSOBY-DHTGQPOCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 580.38, ALogP 1.09, HBA 10, HBD 4, PSA 143.65, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BNPWQWJVBHTYKU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 440.27, ALogP 3.92, HBA 4, HBD 0, PSA 53.51, QED 0.73
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](C(F)(F)F)N3CC(F)(F)F
InChIKey: ZRLFPURXVGRESW-LLVKDONJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.23, ALogP 4.24, HBA 3, HBD 1, PSA 45.33, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RUHSIDVLGJUHKC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.38, ALogP 3.63, HBA 4, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: RCWPZOXXFWBBOR-SAWYMBPVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 483.47, ALogP 4.57, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
InChIKey: DARUPYPUJIPCQB-NYSBEXSLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human cloned CB2 receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 469.45, ALogP 4.18, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChIKey: SZFYZDIPRMLBDC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with 3-fold serial dilution starting at 10 uM, and are relative to DMSO, the negative control. The positive control, Staurosporine, was tested in a 10-dose IC50 mode with 4-fold serial dilution starting at 20 uM. Reactions were carried out at 10 uM ATP. Curve fits were performed to determine IC50 where the enzyme activities at the highest concentration of compounds were less than 65%.
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 327.82, ALogP 3.21, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: HEVLHKWIATUOPS-NYSBEXSLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cloned CB1 receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 485.44, ALogP 3.41, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CNC4)n3)n2c1
InChIKey: RDTAHMIMQLRAMR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 299.77, ALogP 2.43, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Clc1ccc2ncc(-c3cccc(NC4CCNC4)n3)n2c1
InChIKey: NAMQQRIYZTTYCJ-UHFFFAOYSA-N
Target: GTPase NRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01111
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 313.79, ALogP 2.82, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: POTOMCOFEWNITE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 534.65, ALogP 6.02, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2CN(C(=O)OCC(C)C)CCC2C(=O)O)cc1
InChIKey: KIAYYQXSCFRAQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 520.63, ALogP 5.63, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): COCCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZGGCVDLJPIVYGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 504.5, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.46
Compound (SMILES): CCC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JOSPPBBPKVWYPI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.55, ALogP 4.69, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): CC1CN(c2ncccc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: JKFPLTSHRKSYDP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ZVOUEDZXAGJSST-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: XCGUEGNMUWVFAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.83, ALogP 3.26, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIKey: CFJFLGFKZVSNPA-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.96, ALogP 3.43, HBA 9, HBD 0, PSA 103.43, QED 0.37
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccncc3)n(Cc3cccc4ccccc34)nc21
InChIKey: NNZDBCPMOOEFTE-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: P56068
Assay: Binding affinity to Helicobacter pylori MurI by isothermal titration calorimetry
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 0, PSA 74.71, QED 0.42
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)c1
InChIKey: RGJJVFKNBSTCCV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 518.61, ALogP 5.69, HBA 6, HBD 1, PSA 102.1, QED 0.37
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: BFPVIFSFUVSFRI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.46, ALogP 4.43, HBA 5, HBD 0, PSA 59.81, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ANTFYLRHYKKIKQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 441.52, ALogP 4.3, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SYQSWNRTYTVMSS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.44, ALogP 3.76, HBA 4, HBD 0, PSA 53.51, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ONBIFHXEZPQLAZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.48, ALogP 4.28, HBA 4, HBD 0, PSA 53.51, QED 0.6
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(F)cc2F)CC1
InChIKey: GQLKTRKRMSMQCE-XQFUHLNNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity to human MC3R
Measurement: IC50 = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 560.13, ALogP 6.43, HBA 3, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1cccc(C2=C(C(=O)O)CCN(Cc3ccccc3)C2)c1
InChIKey: RYWMZXARDFYYQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 494.59, ALogP 6.02, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC2=C(C(=O)O)CCN(C(=O)OCC(C)C)C2)cc1
InChIKey: KFTRRHRBOGHGRG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.64, ALogP 6.08, HBA 6, HBD 1, PSA 102.1, QED 0.32
Compound (SMILES): N#CCN(CC(=O)N1CCCC(c2ccccc2)C1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: PZHLUEBYOAPSNB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.46, ALogP 5.19, HBA 4, HBD 0, PSA 50.58, QED 0.51
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc2Cl)c1
InChIKey: MZVNNERAAYHFPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(Cl)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c2)c1
InChIKey: GYBNBRVJAPRVLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 526.79, ALogP 4.98, HBA 6, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2C)c(CN(C)C)cn1
InChIKey: CTPBZYGSXVZQMN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 290.79, ALogP 4.21, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Br
InChIKey: OZGYIQFKTKLWDA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 341.64, ALogP 4.35, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1c(Cl)ccc2c1CCCC2c1ncc[nH]1
InChIKey: IWGVFEQPKZLBMA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.82, ALogP 2.9, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): c1cc(-c2ccn[nH]2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: VFOKHHLQWNICHU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): COc1c(C)ccc2c1CCC2c1ncc[nH]1
InChIKey: DHMOWBLMIPAURS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 2.8, HBA 2, HBD 1, PSA 37.91, QED 0.86
Compound (SMILES): COc1c(Cl)ccc2c1CCC2c1ncc[nH]1
InChIKey: WOZZEGNZSHRTMV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.71, ALogP 3.15, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): Cc1ccc2c(c1NS(C)(=O)=O)CCC2c1ncc[nH]1
InChIKey: JYPNWJCGFRQDFP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 2.17, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(Br)cc1
InChIKey: XRLLHILOPOQXRW-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in Pichia pastoris assessed as inhibition constant using benzylamine as substrate by peroxidase-coupled assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.09, ALogP 2.26, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Clc1nc(-c2cccs2)c2sccc2n1
InChIKey: GFDPXLUZWJSHBL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.75, ALogP 4.07, HBA 4, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): CCc1nc(-c2cccs2)c2sccc2n1
InChIKey: HTDFKCHXFHIXPU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.36, ALogP 3.98, HBA 4, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cccc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: CSCOHEYTBLBQMG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: GBSPTFCPJIXLFF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.77, ALogP 3.9, HBA 3, HBD 0, PSA 25.36, QED 0.85
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: TWSKMFBDRRENNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human recombinant 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 304.82, ALogP 4.46, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC
InChIKey: JEYCKWDBZTXTRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 290.79, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.9
Compound (SMILES): CCc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: HNYCNSONMUNSQM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.79, ALogP 4.15, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CNC(=O)c1cccc2c1CCC2c1ncc[nH]1
InChIKey: SIMGMPZLDHYMNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 1.85, HBA 2, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): COc1cccc2c1CCC2c1ncc[nH]1
InChIKey: IEVQENKCCRQYBX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.27, ALogP 2.5, HBA 2, HBD 1, PSA 37.91, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCCC2c1ncc[nH]1
InChIKey: KATMPNHRKCPFCF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-BDAKNGLRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChIKey: CEIIEALEIHQDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation at human alpha7 nACHR expressed in Xenopus oocyte assessed as potentiation of 200 uM ACh-induced current at holding potential of -80 mV by electrophysiology
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 311.73, ALogP 3.3, HBA 5, HBD 2, PSA 85.62, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1Oc1ccncc1CN(C)C
InChIKey: AQIDZODGJIWGLO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 292.77, ALogP 3.6, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): COc1cc(Cl)ccc1Oc1cc(C)ncc1CN(C)C
InChIKey: YQRYFSQPEXVGIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.79, ALogP 3.91, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
InChIKey: ZJTYPGUYLZBCCX-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 357.41, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.37