lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: WPEVKNYTLAABTC-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 3.76, HBA 1, HBD 1, PSA 32.86, QED 0.74
Compound (SMILES): CCCCOc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: OFIVOUBQCWIHAK-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 293.37, ALogP 4.37, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: IUAHTDMRRTZBNE-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 277.37, ALogP 4.54, HBA 1, HBD 1, PSA 32.86, QED 0.75
Compound (SMILES): CCCCCCCCCCCc1cc(=O)c2ccccc2[nH]1
InChIKey: KKSIGOUTTVXAKQ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 299.46, ALogP 5.6, HBA 1, HBD 1, PSA 32.86, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: DDWQZZRJKTVNGX-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.25, ALogP 3.33, HBA 1, HBD 1, PSA 32.86, QED 0.69
Compound (SMILES): CCCCCCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: ONLNFTUKIGDSTD-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 305.42, ALogP 5.32, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(OCc2ccccc2)c1
InChIKey: XETVGERWYQAJOQ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 319.36, ALogP 4.71, HBA 3, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): COc1cc(Nc2ccccc2C(=O)O)ccc1OCc1ccccc1
InChIKey: GKWDIJPBFKGPOI-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 4.72, HBA 4, HBD 2, PSA 67.79, QED 0.65
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Nc1cccc(OCc2ccccc2)c1
InChIKey: RFMQORSUFPVEJU-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.36, ALogP 4.62, HBA 5, HBD 2, PSA 101.7, QED 0.47
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1Nc1ccc(OCc2ccccc2)cc1
InChIKey: DZABFGDGHFQDHR-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.36, ALogP 4.62, HBA 5, HBD 2, PSA 101.7, QED 0.47
Compound (SMILES): O=C(O)c1cc2ccccc2cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: DBRMVZXZTMRASR-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.42, ALogP 5.77, HBA 5, HBD 2, PSA 101.7, QED 0.29
Compound (SMILES): COc1cccc(C(=O)O)c1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: JHJKRRSNWVIAJA-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.38, ALogP 4.62, HBA 6, HBD 2, PSA 110.93, QED 0.42
Compound (SMILES): COc1cccc(C(=O)O)c1Nc1ccccc1
InChIKey: URWJWWULDLOJGX-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 243.26, ALogP 3.14, HBA 3, HBD 2, PSA 58.56, QED 0.87
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LOVPOSXLGZDQCI-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.34, ALogP 4.89, HBA 5, HBD 2, PSA 101.7, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1Nc1ccc(OCc2ccccc2)cc1
InChIKey: QYRZFPBEIZIGQG-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.34, ALogP 4.99, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: WNQBSZVNRGCKGJ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 364.36, ALogP 4.62, HBA 5, HBD 2, PSA 101.7, QED 0.47
Compound (SMILES): COc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIKey: HFTYZAGALOQWBI-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(Nc2cc3ccccc3cc2C(=O)O)ccc1OCc1ccccc1
InChIKey: SAMZYECIWSSOQJ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 399.45, ALogP 5.87, HBA 4, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): COc1cc(Nc2c(OC)cccc2C(=O)O)ccc1OCc1ccccc1
InChIKey: BRVNAOODGFBRQB-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.41, ALogP 4.72, HBA 5, HBD 2, PSA 77.02, QED 0.59
Compound (SMILES): COc1cc(C(=O)O)c(Nc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)c(OC)c1OC
InChIKey: RSLRVXOGIWYMEF-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 454.44, ALogP 4.64, HBA 8, HBD 2, PSA 129.39, QED 0.33
Compound (SMILES): COc1cc(Nc2cc(F)c(F)cc2C(=O)O)ccc1OCc1ccccc1
InChIKey: LQCFRNLNQPRBPQ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.37, ALogP 4.99, HBA 4, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c2cc(OCc3ccccc3)ccc12
InChIKey: LQRVYGWBPZBLIC-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.35, ALogP 4.26, HBA 2, HBD 1, PSA 42.09, QED 0.57
Compound (SMILES): COc1ccc2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2c1
InChIKey: GHDTZAUUYUVUKM-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.24, ALogP 2.6, HBA 4, HBD 1, PSA 85.23, QED 0.44
Compound (SMILES): O=c1c2ccccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: MJYGRUSMTCUJGK-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 240.22, ALogP 2.59, HBA 3, HBD 1, PSA 76, QED 0.4
Compound (SMILES): COc1cc2[nH]c3cc(F)c(F)cc3c(=O)c2cc1OCc1ccccc1
InChIKey: NHAFRFUIJBTGAH-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 367.35, ALogP 4.55, HBA 3, HBD 1, PSA 51.32, QED 0.54
Compound (SMILES): COc1cc2[nH]c3ccccc3c(=O)c2cc1OCc1ccccc1
InChIKey: RDZHLFGXOXXSLN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.37, ALogP 4.27, HBA 3, HBD 1, PSA 51.32, QED 0.57
Compound (SMILES): O=c1c2ccc(OCc3ccccc3)cc2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PUZWEUXOEFGABN-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 346.34, ALogP 4.17, HBA 4, HBD 1, PSA 85.23, QED 0.34
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: LBASFVDZEVLDQP-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.34, ALogP 4.17, HBA 4, HBD 1, PSA 85.23, QED 0.34
Compound (SMILES): O=c1c2cc(OCc3ccccc3)ccc2[nH]c2cc(F)c(F)cc12
InChIKey: ZMDOBVPZTVFAHZ-UHFFFAOYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of human recombinant cathepsin V expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.32, ALogP 4.54, HBA 2, HBD 1, PSA 42.09, QED 0.56
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIKey: JHYPVNXUOIYEEE-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.46, ALogP 3.31, HBA 2, HBD 0, PSA 18.46, QED 0.79
Compound (SMILES): CN(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-FERBBOLQSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: BLGKQVFOHFETTH-GMUIIQOCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1
InChIKey: LVXQLMJEKSIZDV-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 450.93, ALogP 4.28, HBA 6, HBD 3, PSA 99.25, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CCCC(=O)N3C)ncc1Cl
InChIKey: ZGFXRISUXOJOLE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.99, ALogP 3.82, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)ccc21
InChIKey: AHLIOYKRAKANRB-BBNYVJOESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.95, ALogP 3.26, HBA 6, HBD 3, PSA 113.24, QED 0.6
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@@H]4C(N)=O)n3)ccc21
InChIKey: QVDPABSEHBAHOD-DOTOQJQBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM-ALK autophosphorylation in human KARPAS299 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 3.63, HBA 6, HBD 3, PSA 113.24, QED 0.65
Compound (SMILES): CN1C(=O)CCCc2cc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4C(N)=O)n3)ccc21
InChIKey: QVDPABSEHBAHOD-NVXWUHKLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.95, ALogP 3.63, HBA 6, HBD 3, PSA 113.24, QED 0.65
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: UHZSDVNOWGZQIJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.63, ALogP 7.99, HBA 5, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): Cc1cc(SC(CCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: OBEYGAWFKPBUQG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.66, ALogP 8.38, HBA 5, HBD 1, PSA 59.42, QED 0.2
Compound (SMILES): Cc1cc(SC(CCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: DUZVPJRZUHZSMN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.69, ALogP 8.77, HBA 5, HBD 1, PSA 59.42, QED 0.18
Compound (SMILES): Cc1cc(SC(CCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: HKPPZDJYTWTWDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.71, ALogP 9.16, HBA 5, HBD 1, PSA 59.42, QED 0.13
Compound (SMILES): Cc1cc(SC(CCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: VDVOIWGYBZKFKO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.74, ALogP 9.55, HBA 5, HBD 1, PSA 59.42, QED 0.12
Compound (SMILES): Cc1cc(SC(CCCCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YNLWXOXNYOWCGU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 627.79, ALogP 10.33, HBA 5, HBD 1, PSA 59.42, QED 0.1
Compound (SMILES): Cc1cc(SC(CCCCCCCCCCc2ccccc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: BJYVJMKOCWAAOE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 669.87, ALogP 11.5, HBA 5, HBD 1, PSA 59.42, QED 0.08
Compound (SMILES): Cc1cc(SC(Cc2ccc([N+](=O)[O-])cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XBOIHFYIDHKKAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation activity at human PPARalpha expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.63, ALogP 7.89, HBA 7, HBD 1, PSA 102.56, QED 0.11
Compound (SMILES): Cc1cc(SC(Cc2ccc(C(F)(F)F)cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: DHMMTLBKSCKNQS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 611.63, ALogP 9, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): COc1ccc(CC(Sc2ccc(OCC(=O)O)c(C)c2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1
InChIKey: MTOXHLXMIDXIFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.66, ALogP 7.99, HBA 6, HBD 1, PSA 68.65, QED 0.19
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2Cl)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: QOVKJGDSVKTSFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.07, ALogP 8.78, HBA 5, HBD 1, PSA 59.42, QED 0.15
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2F)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: HGUFSFULYKABEO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at human PPARgamma expressed in african green monkey CV1 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.61, ALogP 8.26, HBA 5, HBD 1, PSA 59.42, QED 0.16
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-LSDHHAIUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)cc1=O
InChIKey: MURCULVYVOMYIO-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
InChIKey: XWMHHMXKNMXGDP-ZHZULCJRSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza replication
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.95, ALogP 4.64, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C
InChIKey: LUKZNWIVRBCLON-GXOBDPJESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 4.7, HBA 7, HBD 1, PSA 99.13, QED 0.5
Compound (SMILES): COCc1nc(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)no1
InChIKey: SPCSFCKHCIOCTM-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 556.58, ALogP 3.09, HBA 11, HBD 1, PSA 150.91, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-n3cccn3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: LUCCLRBBVBPHOH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 510.56, ALogP 3.08, HBA 9, HBD 1, PSA 120.58, QED 0.41
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccno3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: AYBBBAJBBDEEQL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.54, ALogP 3.55, HBA 9, HBD 1, PSA 128.79, QED 0.4
Compound (SMILES): Cc1nc(C)c(-c2ccc(N3C(=O)N(c4cc(O)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)s1
InChIKey: MRDYEAJRUPFRFX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)s4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: KICDUIMXMCSVGI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4csc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: ZVCMQZNPBWGCEG-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 584.66, ALogP 4.62, HBA 9, HBD 1, PSA 129.06, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4coc(C(=O)O)c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: FQMDPZWWVSRDFK-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 568.59, ALogP 4.15, HBA 9, HBD 1, PSA 142.2, QED 0.32
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: CUTBTCSJXYVNJF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.57, ALogP 3.35, HBA 9, HBD 1, PSA 128.54, QED 0.39
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3cnc(O)nc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: YIDRPJAESDFDSG-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.57, ALogP 3.06, HBA 10, HBD 2, PSA 148.77, QED 0.36
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5ccn[nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YRZWSLXIHSDILJ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 600.68, ALogP 5.25, HBA 8, HBD 1, PSA 120.44, QED 0.25
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(-c4ccn[nH]4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: COBUMZLYZWRZDS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 586.66, ALogP 4.95, HBA 8, HBD 2, PSA 131.44, QED 0.27
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: WOFLYJYTODVGLV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 605.7, ALogP 4.4, HBA 9, HBD 1, PSA 115.23, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(-c5cc(=O)[nH][nH]5)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: YEDDTSUKSZDINS-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 616.68, ALogP 4.55, HBA 8, HBD 2, PSA 140.41, QED 0.25
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5cn[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CHHBYJXILWRZEG-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5[nH]ncc5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: HXQJWMVKPWEYDZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc5nc[nH]c5c4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: OLZGEKRJAPMKEB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 574.65, ALogP 4.74, HBA 8, HBD 1, PSA 120.44, QED 0.29
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc4scnc4c3)cc1)C(=O)N2c1cc(O)ncn1
InChIKey: GZOBVYAVRWIDTA-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 577.67, ALogP 5.17, HBA 9, HBD 1, PSA 115.65, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: CMMVRTXWYOGXHR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.63, ALogP 4.74, HBA 8, HBD 0, PSA 115.55, QED 0.31
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(N)=O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: DYPIWIAOPDZEOO-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.65, ALogP 3.96, HBA 8, HBD 1, PSA 134.85, QED 0.33
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(N3C(=O)N(c4cc(OC)ncn4)C4(CCN(Cc5ncccc5C)CC4)C3=O)cc2)cc1
InChIKey: MRIBBXXALNMJDD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.67, ALogP 4.22, HBA 8, HBD 1, PSA 120.86, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)N(C)C)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: RDZUCMBSXVPKNU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 605.7, ALogP 4.57, HBA 8, HBD 0, PSA 112.07, QED 0.28
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: VLBBPWTZWIHQLB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 1, PSA 141.95, QED 0.32
Compound (SMILES): COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: BQVRVXOKDOEPNL-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 593.64, ALogP 4.27, HBA 9, HBD 1, PSA 141.95, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(O)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: ZOSVRRQXIOFCKF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 579.62, ALogP 3.96, HBA 9, HBD 2, PSA 152.95, QED 0.32
Compound (SMILES): Cc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1
InChIKey: AEFKPNYWNAAZGP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cc(C(F)(F)F)ncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: CVJHUBCBROARAB-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 630.63, ALogP 5.88, HBA 7, HBD 1, PSA 119.83, QED 0.26
Compound (SMILES): Cc1nccc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)n1
InChIKey: AJOUEHBWWNCZHX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): COc1nccnc1N1C(=O)N(c2ccc(-c3ccc(C(=O)O)cc3C)cc2)C(=O)C12CCN(Cc1ncccc1C)CC2
InChIKey: KXZUNTUEDNVFLH-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 592.66, ALogP 4.87, HBA 8, HBD 1, PSA 129.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3nccnc3C)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: NYAAHHZTIZKYSF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 576.66, ALogP 5.17, HBA 7, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ncccn1
InChIKey: CHORIEKBRNXNSE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ncccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: MTFKYKNIAONGHD-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1cnccn1
InChIKey: KWJTYPOQTXWLHU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: YEMQCJMGXORROI-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: SSVPMKGPRCBPJY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1
InChIKey: ROQKQYJTPICBKQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 548.6, ALogP 4.55, HBA 7, HBD 1, PSA 119.83, QED 0.35
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: PHOCCMVBRLGOKP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 562.63, ALogP 4.86, HBA 7, HBD 1, PSA 119.83, QED 0.33
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1
InChIKey: YODHJWDWGCFTKW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.62, ALogP 4.26, HBA 8, HBD 1, PSA 132.72, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cc(F)c(Br)cc1F
InChIKey: IBSATFGFOWJZGR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 582.42, ALogP 7.43, HBA 4, HBD 3, PSA 86.63, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc2ncccc2c1
InChIKey: NZGDIEANSDPNEK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 518.59, ALogP 6.93, HBA 5, HBD 3, PSA 99.52, QED 0.23
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccs1
InChIKey: JISVMBXMEWXOEV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 473.58, ALogP 6.45, HBA 5, HBD 3, PSA 86.63, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccccc1
InChIKey: JLXZFOKLMHPLGF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 467.55, ALogP 6.39, HBA 4, HBD 3, PSA 86.63, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DLRAMIGUNIVXQM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: ZQSAATAMFMCMHN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: CJPPUTUNHZPJHQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17betaHSD1 in human T47D cells using [3H]E1 as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by radioflow detection assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.54, ALogP 6.29, HBA 6, HBD 3, PSA 129.77, QED 0.18
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: SDMSSGPAXATLCG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: YSBHKVGWAMNYOM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: BRSBCJRIEZKSFB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.56, ALogP 6.26, HBA 5, HBD 3, PSA 110.42, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccccc1F
InChIKey: CYYYSDGFHQVDLC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(F)c1
InChIKey: TUMIZHMXNVAABX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(F)cc1
InChIKey: MXENEKOPHDKRPJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.54, ALogP 6.52, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1cccc(O)c1
InChIKey: HLLKCGQPNWBZKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.55, ALogP 6.09, HBA 5, HBD 4, PSA 106.86, QED 0.24
Compound (SMILES): O=S(=O)(Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1)c1ccc(O)cc1
InChIKey: MOMDFEBSOGEQSD-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.55, ALogP 6.09, HBA 5, HBD 4, PSA 106.86, QED 0.24
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: NRHCLVLJPWLSKO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1
InChIKey: RGXHUCZOKAQZKA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: RYDCJVVFSHANJH-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.57, ALogP 6.69, HBA 4, HBD 3, PSA 86.63, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1
InChIKey: AJKBVOKBNKWIQX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 524.6, ALogP 6.34, HBA 5, HBD 4, PSA 115.73, QED 0.21
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: RGAHPIOAYBBRAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.47, ALogP 5.89, HBA 4, HBD 3, PSA 86.63, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)cccc21
InChIKey: OIWSTPKQQPZLRW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta cytosolic 17betaHSD1 using [3H]E1 as substrate after 10 mins by radioflow detection assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.57, ALogP 6.78, HBA 5, HBD 2, PSA 79.53, QED 0.28
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(=O)O)c2)c(C(=O)O)c1
InChIKey: FUMRJGBEMSCDNN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 299.28, ALogP 3.03, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIKey: ITCTUKOBYWLACJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.23, ALogP 4.06, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): COc1ccc(Nc2cccc(C(=O)O)c2)c([N+](=O)[O-])c1
InChIKey: ZUDZDQKQVGCTJF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): COc1cc(COC(=O)c2ccc(-c3ccccc3)o2)cc(OC)c1OC
InChIKey: OBCOHPZTBGFKMG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A-mediated [3H]cAMP hydrolysis after 20 mins by scintillation proximity assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 368.39, ALogP 4.33, HBA 6, HBD 0, PSA 67.13, QED 0.58