lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-FZKCQIBNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccccc3)C[C@@H]1N2C
InChIKey: DLIFIQGFJYIOIZ-YHUYYLMFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic M2 receptor in Sprague-Dawley rat left atria after 60 mins
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 303.36, ALogP 2.01, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@@H](C)OC2=O)O1
InChIKey: RBSBTRALZZSVBA-KOWJEQRQSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 564.89, ALogP 9.12, HBA 5, HBD 2, PSA 75.99, QED 0.08
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCC2=C[C@@H](C(F)(F)F)OC2=O)O1
InChIKey: ITAFHFMNKNBLSD-UPYFENACSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of bovine heart mitochondrial complex 1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 618.86, ALogP 9.66, HBA 5, HBD 2, PSA 75.99, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1
InChIKey: RRESDMSNRHUMGC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 49750 nM (pChEMBL 4.300000190734863)
Descriptors: MW 371.82, ALogP 4.01, HBA 4, HBD 1, PSA 68.53, QED 0.69
Compound (SMILES): COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(OC)ccc32)cc1
InChIKey: VRBHWYPDTWECKF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 45140 nM (pChEMBL 4.340000152587891)
Descriptors: MW 353.37, ALogP 3.28, HBA 5, HBD 1, PSA 77.76, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: WSJYANUXYPFGPR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccc(C(F)(F)F)c1
InChIKey: LICWDFZKJBXXGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 19510 nM (pChEMBL 4.710000038146973)
Descriptors: MW 391.35, ALogP 4.29, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: UEEDYBNIUXWFAP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.76, ALogP 4.06, HBA 3, HBD 1, PSA 59.3, QED 0.78
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: MEVIRVSMGHEUHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.31, ALogP 4.42, HBA 3, HBD 1, PSA 59.3, QED 0.69
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(C)cc2)c2ccc(OC)cc12
InChIKey: MESYZYRYLJOPFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 43590 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.4, ALogP 3.67, HBA 5, HBD 0, PSA 57.53, QED 0.67
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(C(F)(F)F)cc2)c2ccc(OC)cc12
InChIKey: MPWSDKXFYPCNAI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.37, ALogP 4.38, HBA 5, HBD 0, PSA 57.53, QED 0.6
Compound (SMILES): COC(=O)Cc1c(C)n(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIKey: RKLGIVJTQSFHOH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 3.37, HBA 6, HBD 0, PSA 66.76, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IXPHIGAYXJJXNY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.87, ALogP 3.81, HBA 6, HBD 1, PSA 94.47, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(Cl)cc1
InChIKey: IRIACGXTWHBCDK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 359.78, ALogP 4.45, HBA 3, HBD 1, PSA 59.3, QED 0.75
Compound (SMILES): COc1ccc2c(c1)cc(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: POZBHYDICLJVKQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 23990 nM (pChEMBL 4.619999885559082)
Descriptors: MW 299.76, ALogP 4.3, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: VMNSCKCPRFVPFS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.79, ALogP 3.71, HBA 5, HBD 0, PSA 57.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(F)cc1
InChIKey: CQGKTIGRSQNCBQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.31, ALogP 3.1, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: RVKBEVLDMQJPJN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.32, ALogP 3.98, HBA 4, HBD 1, PSA 68.53, QED 0.75
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1cccc(C(F)(F)F)c1
InChIKey: UKLGRXCWQMTXQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.32, ALogP 3.98, HBA 4, HBD 1, PSA 68.53, QED 0.75
Compound (SMILES): O=C(O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc12
InChIKey: JLMRALWEBVVSBY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 23250 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.73, ALogP 3.75, HBA 3, HBD 1, PSA 59.3, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(C)(=O)=O)cn2C(=O)c1ccc(Cl)cc1
InChIKey: TZPGWJUMNMQCEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 16680 nM (pChEMBL 4.78000020980835)
Descriptors: MW 420.87, ALogP 2.61, HBA 6, HBD 1, PSA 94.47, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LOPOBSJDASSEKN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced luciferase activity after 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 474.84, ALogP 3.5, HBA 6, HBD 1, PSA 94.47, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: LVXSJIPJLFOGMO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 42740 nM (pChEMBL 4.369999885559082)
Descriptors: MW 496.97, ALogP 4.35, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc3ccccc3c1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: XBDCTALAISSYFD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 16830 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.01, ALogP 5.19, HBA 6, HBD 1, PSA 94.47, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccccc1C)cn2C(=O)c1ccc(Cl)cc1
InChIKey: QRCDKQPLGGZKED-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.97, ALogP 4.35, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: FUYJHZZDVJXFEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 38220 nM (pChEMBL 4.420000076293945)
Descriptors: MW 550.94, ALogP 5.06, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: CAKRGCZZNJTSST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 59390 nM (pChEMBL 4.230000019073486)
Descriptors: MW 566.94, ALogP 4.94, HBA 7, HBD 1, PSA 103.7, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Cl)s1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: CRKYGOCQFFBZMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.42, ALogP 4.75, HBA 7, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: HWEBOEBPKPYBPS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 17310 nM (pChEMBL 4.760000228881836)
Descriptors: MW 524.98, ALogP 4.24, HBA 7, HBD 1, PSA 111.54, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: YWJIIZOSDNMMMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 525.03, ALogP 5.16, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1
InChIKey: PNXAZBLRMHAZNR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 512.97, ALogP 4.05, HBA 7, HBD 1, PSA 103.7, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(F)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: SWRYWBNQFTXQNG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.94, ALogP 4.18, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Oc3ccccc3)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: MMSUCTBYYJKFDG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 575.04, ALogP 5.83, HBA 7, HBD 1, PSA 103.7, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(C#N)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: ZEYXTYZWOKTSJD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 32990 nM (pChEMBL 4.480000019073486)
Descriptors: MW 507.96, ALogP 3.91, HBA 7, HBD 1, PSA 118.26, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Br)cc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: BNJHHQSLBHKQCC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 39910 nM (pChEMBL 4.400000095367432)
Descriptors: MW 561.84, ALogP 4.8, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1
InChIKey: JGBRMNUIUUJQLF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 618.94, ALogP 6.08, HBA 6, HBD 1, PSA 94.47, QED 0.26
Compound (SMILES): CCC(=O)Cc1cn(C(=O)O)c2ccc(OC)cc12
InChIKey: NVGVVSNJIBZODL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 2.7, HBA 4, HBD 1, PSA 68.53, QED 0.92
Compound (SMILES): CCC(=O)Cc1cn(C(=O)OC)c2ccc(OC)cc12
InChIKey: OJAJMGIMPSHKEN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.3, ALogP 2.79, HBA 5, HBD 0, PSA 57.53, QED 0.86
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: NDOLIIHMVOZCMD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced luciferase activity after 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 371.82, ALogP 4.32, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: JBMSOEFHPCTJTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of wild type mouse COX2 by discontinuous radioactive TLC assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 385.85, ALogP 4.57, HBA 4, HBD 1, PSA 68.53, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(C)c(CC(C)(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: KOGZXFKHEOEDPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.87, ALogP 4.95, HBA 4, HBD 1, PSA 68.53, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(C)c(CC(C)C(=O)O)n2C(=O)c1ccc(Cl)cc1
InChIKey: GODRXEWLLCLCKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 12280 nM (pChEMBL 4.909999847412109)
Descriptors: MW 385.85, ALogP 4.56, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: PLYKGAOPLXCEPT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in HeLa cells co-expressing PSA-(ARE)4-Luc13 assessed as induction of DHT-induced luciferase activity after 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 448.93, ALogP 3.31, HBA 6, HBD 1, PSA 94.47, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(C)c(CC(C)C(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1
InChIKey: MIVOEOBSMBLJAZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 462.96, ALogP 3.55, HBA 6, HBD 1, PSA 94.47, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIKey: BOWCSHWJPAAYPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 502.9, ALogP 4.2, HBA 6, HBD 1, PSA 94.47, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: KKJWXZFFVOWPKY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 12260 nM (pChEMBL 4.909999847412109)
Descriptors: MW 525.03, ALogP 5.05, HBA 6, HBD 1, PSA 94.47, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc3ccccc3c1)n2C(=O)c1ccc(Cl)cc1
InChIKey: FJRNPGCUFVCATL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 561.06, ALogP 5.89, HBA 6, HBD 1, PSA 94.47, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccccc1C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VACWCUDFDMTFCX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 21130 nM (pChEMBL 4.670000076293945)
Descriptors: MW 525.03, ALogP 5.05, HBA 6, HBD 1, PSA 94.47, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: MYCRGXZCLQQCGH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 33740 nM (pChEMBL 4.46999979019165)
Descriptors: MW 579, ALogP 5.76, HBA 6, HBD 1, PSA 94.47, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: OLBLIMPINUKZTM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 40430 nM (pChEMBL 4.389999866485596)
Descriptors: MW 595, ALogP 5.64, HBA 7, HBD 1, PSA 103.7, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(C)=O)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: OLCTXVYNJADUML-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 27350 nM (pChEMBL 4.559999942779541)
Descriptors: MW 553.04, ALogP 4.94, HBA 7, HBD 1, PSA 111.54, QED 0.31
Compound (SMILES): COc1ccc2c(c1)c(C)c(CCC(=O)NS(=O)(=O)c1ccc(C(C)C)cc1)n2C(=O)c1ccc(Cl)cc1
InChIKey: UODIKJCPAGHGEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 55340 nM (pChEMBL 4.260000228881836)
Descriptors: MW 553.08, ALogP 5.86, HBA 6, HBD 1, PSA 94.47, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1
InChIKey: QVDWMUNEMKEXNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by discontinuous radioactive TLC assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2cccc(C(F)(F)F)c2)CCC(C(=O)O)C1
InChIKey: PVNXVJLHOMEPSO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 417.38, ALogP 4.55, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)NS(C)(=O)=O)C1
InChIKey: NSLCBCPTYAEBDT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.94, ALogP 3.17, HBA 6, HBD 1, PSA 94.47, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC(C(=O)O)CC1
InChIKey: CMAOWOOZIHRSRO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 383.83, ALogP 4.18, HBA 4, HBD 1, PSA 68.53, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VRRWZSTUYYSDCY-DRRBYMECSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1520.79
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CC3F
InChIKey: ZXMRGATUZMUIQI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 457.48, ALogP 4.81, HBA 3, HBD 1, PSA 66.06, QED 0.48
Compound (SMILES): NC1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: QYNGVVZJWMYHOJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 454.51, ALogP 3.8, HBA 4, HBD 2, PSA 92.08, QED 0.49
Compound (SMILES): O=C(NC1CC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: UNPGYBTZVNFXBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 427.44, ALogP 3.71, HBA 4, HBD 2, PSA 91.92, QED 0.52
Compound (SMILES): O=C(N[C@@H]1C[C@H](O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: XVLGMXJEFBHNKQ-GGAORHGYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.45, ALogP 3.56, HBA 4, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: XVLGMXJEFBHNKQ-FYYLOGMGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.45, ALogP 3.56, HBA 4, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2CC(=O)N1C[C@H]2CNC[C@H]2C1
InChIKey: HDOYMGDWHZRIBU-MZBDJJRSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.43, ALogP 0.01, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CCC2CNCC21
InChIKey: HXMCURNZOSPNHJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.43, ALogP 0.15, HBA 4, HBD 2, PSA 64.68, QED 0.8
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CC2CCCNC2C1
InChIKey: KOMJGGQZGQXNRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 354.45, ALogP 0.54, HBA 4, HBD 2, PSA 64.68, QED 0.81
Compound (SMILES): O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: YQXOWWHJBCAXHI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.4, ALogP 0.98, HBA 6, HBD 1, PSA 83.36, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CN3CCc4cccc5c4C3CNC5=O)CC2)cc1
InChIKey: BXNKPOSELVGUTL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.57, ALogP 0.8, HBA 6, HBD 2, PSA 94.22, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCN3CCc4cccc5c4C3CNC5=O)CC2)cc1
InChIKey: MWGAMVLAWASVOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 491.59, ALogP 1.19, HBA 6, HBD 2, PSA 94.22, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)CNC(=O)CCCN3CCc4cccc5c4C3CNC5=O)CC2)cc1
InChIKey: NMRKBOTUPOLSGM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.62, ALogP 1.58, HBA 6, HBD 2, PSA 94.22, QED 0.57
Compound (SMILES): O=C(CCN1CCc2cccc3c2C1CNC3=O)NCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: SIMOJUUGNCRQQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.56, ALogP 1.32, HBA 5, HBD 2, PSA 84.99, QED 0.65
Compound (SMILES): O=C(CCN1CCc2cccc3c2C1CNC3=O)NCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: XWZNGRZPRFZXJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.55, ALogP 0.58, HBA 6, HBD 2, PSA 97.88, QED 0.65
Compound (SMILES): O=C(CCN1CCc2cccc3c2C1CNC3=O)NCC(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: NVLMVSWFQLCUQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.55, ALogP 2.29, HBA 4, HBD 2, PSA 81.75, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)CN1CCc2cccc3c2C1CNC3=O)C(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: GXUDQLGOCXKORM-LIXIDFRTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.55, ALogP 2.29, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): C[C@H](NC(=O)CN1CCc2cccc3c2C1CNC3=O)C(=O)N1CC=C(c2ccc(F)cc2)CC1
InChIKey: GXUDQLGOCXKORM-NVHKAFQKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 after 1 hr by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.55, ALogP 2.29, HBA 4, HBD 2, PSA 81.75, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: YYTBURSAOHOMHZ-DVJLPHKYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 507.78, ALogP 5.75, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CSCC[C@@H](NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O
InChIKey: YYTBURSAOHOMHZ-FMLLIDMXSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 507.78, ALogP 5.75, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GGPBIPRBYWGMTR-LTVMZZGSSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 523.76, ALogP 6.23, HBA 3, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GGPBIPRBYWGMTR-MBSFSUHJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ephrin-A1-Fc binding to EphA2-Fc receptor (unknown origin) after 1 hr by ELISA
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 523.76, ALogP 6.23, HBA 3, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UBXDBQFPMMALSJ-WYSXDVQQSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2 in human PC3 cells assessed as inhibition of ephrin-A1-Fc-stimulated EphA2 phosphorylation pretreated for 20 mins by sandwich ELISA
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 539.76, ALogP 5.94, HBA 4, HBD 4, PSA 106.86, QED 0.33
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(F)cc1)N1CCOCC1)OCO2
InChIKey: UEKWHYLQFCQSFJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.34, ALogP 2.68, HBA 5, HBD 1, PSA 51.16, QED 0.94
Compound (SMILES): CC(=O)N[C@H]1[C@H](CNc2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: YOWRLPKCLMIXCA-FPMFFAJLSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 0.33, HBA 5, HBD 4, PSA 107.89, QED 0.62
Compound (SMILES): CC(=O)N[C@H]1[C@H](CNCc2ccccc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: QEPPALFGXGERAA-AEGPPILISA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of human neuraminidase 2 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 320.35, ALogP 0.01, HBA 5, HBD 4, PSA 107.89, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1[C@H](CNNCc2ccc(-c3ccccc3)cc2)OC(C(=O)O)=C[C@@H]1O
InChIKey: WNYFCBDWIXGDHL-SESVDKBCSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human neuraminidase 3 expressed in Escherichia coli using 4MU-NANA as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 411.46, ALogP 1.18, HBA 6, HBD 5, PSA 119.92, QED 0.33
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCN2)c1
InChIKey: TVQVEBXIMQEOQV-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): CCCCC#Cc1cnc(C)c(OC[C@@H]2CCCN2)c1
InChIKey: CZWUYUYQOZHEAK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]-Epibatidine from rat alpha3beta4 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 272.39, ALogP 3.06, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Cc1ncc(C#CC2CC2)cc1OC[C@@H]1CCN1
InChIKey: SPTQZFUOJBUHQA-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 1.89, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1
InChIKey: SOEBPVQMXRKIOZ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.36, ALogP 1.64, HBA 4, HBD 2, PSA 54.38, QED 0.61
Compound (SMILES): Cc1ncc(C#CCCCCF)cc1OC[C@@H]1CCN1
InChIKey: JFPXLNSBLNDHFH-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.35, ALogP 2.62, HBA 3, HBD 1, PSA 34.15, QED 0.64
Compound (SMILES): Cc1ncc(C#CCCCCCl)cc1OC[C@@H]1CCN1
InChIKey: CCEBJZRLEVFTNS-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Desensitization of rat alpha3beta4 nACHR expressed in HEK293 cells assessed as inhibition of 86Rb+ efflux preincubated for 10 mins measured after 2 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.81, ALogP 2.89, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCCCC#Cc1cnc(C(F)(F)F)c(OC[C@@H]2CCN2)c1
InChIKey: HXROCIGKAXRLTG-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 cell membranes by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 3.38, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): C[C@@H](NC(=O)C[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccc(O)cc1
InChIKey: JSXDYCAVWGVFLX-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of MOR in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@H](CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)C[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: AZMWAHGYNUNWBB-KPPTUHEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of MOR in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VJTRLNGWCWXROJ-KPPTUHEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of DOR in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CC(N)=O)Cc1ccccc1
InChIKey: GTHUQSLVJIYHHG-SDOQUPDNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of MOR in Hartley guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 922.05, ALogP -0.34, HBA 11, HBD 11, PSA 313.27, QED 0.04
Compound (SMILES): C=CCN1C[C@H](C(=O)N(CCCN2CCOCC2)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: GIVLQJIZLYGZTG-GZGNHOFSSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP1 production incubated for 30 mins measured by HTRF detection method
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.65, ALogP 2.96, HBA 5, HBD 2, PSA 80.91, QED 0.55
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: OQPYDZQJBICVMH-SYYKKAFVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5-HT2A receptor assessed as decrease in agonist-induced intracellular calcium mobilization preincubated for 10 mins prior to agonist addition measured by FLIPR analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 439.6, ALogP 2.65, HBA 5, HBD 1, PSA 60.82, QED 0.75
Compound (SMILES): CN(C)CCCNC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: ZURHOOYLDKXCGA-YVWKXTFCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins before 5-HT addition measured after 30 mins by HTRF detection method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 368.53, ALogP 2.21, HBA 4, HBD 1, PSA 40.51, QED 0.82
Compound (SMILES): COC(OC)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: VXPAMWVVWOOAQG-FRFSOERESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor transfected in CHO cell assessed as decrease in 5-HT-induced IP1 production preincubated for 5 mins before 5-HT addition measured after 30 mins by HTRF detection method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 314.43, ALogP 2.76, HBA 4, HBD 0, PSA 26.63, QED 0.82
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCCN3CCCCC3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: HPRWHXGAJGUOCP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.4
Compound (SMILES): CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: ZCNHOXIPSWXQHI-PMWBZGJESA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA S94A mutant assessed as NADH oxidation using 2-trans-dodecenoyl-coA as substrate measured every min for 30 mins by spectrophotometric analysis
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 528.56, ALogP 0.52, HBA 10, HBD 4, PSA 177.04, QED 0.4
Compound (SMILES): CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIKey: WHIKSLGSXKIHCA-IGCCMALHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of wild type Mycobacterium tuberculosis inhA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 540.57, ALogP 1.18, HBA 10, HBD 4, PSA 177.04, QED 0.32
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(C(O)CCC(=O)O)nc43)CC2)cc1
InChIKey: FQNASTCMQOQBHS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.6, ALogP 0.8, HBA 13, HBD 3, PSA 169.39, QED 0.22
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)O)cc3)CC2)c2nc(-c3ccco3)nn12
InChIKey: WEQZSZADIFBDAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor by competition binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.52, ALogP 1.6, HBA 12, HBD 2, PSA 153.07, QED 0.32
Compound (SMILES): Nc1nc2c(cnn2CCN2CCN(c3ccc(OCC(=O)O)cc3)CC2)c2nc(C(O)CCC(=O)O)nn12
InChIKey: MVJRCKQZFMHEMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.55, ALogP 0.24, HBA 13, HBD 4, PSA 197.46, QED 0.2