lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCCCCNC(=O)Cn2c(-c3ccc(Cl)cc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: HVXZLGHQNURVNE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 571.14, ALogP 5.22, HBA 5, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): CN1CCCCN(C)S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c(-c4ccc(Cl)cc4)n(c3c2)CC1=O
InChIKey: KSEAGAJKXMTIIJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 571.14, ALogP 5.17, HBA 5, HBD 1, PSA 91.72, QED 0.46
Compound (SMILES): O=C1Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NCCCCCCN1
InChIKey: CJIRNHKGLWNIBN-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 447.58, ALogP 5.37, HBA 4, HBD 2, PSA 76.27, QED 0.55
Compound (SMILES): CN1CCCCCNC(=O)Cn2c(-c3ccoc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: OLRIZJFQQRRDDF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition Assay: Inhibition assay using HCV NS5B.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.66, ALogP 4.16, HBA 6, HBD 2, PSA 113.65, QED 0.52
Compound (SMILES): O=c1cc(-c2ccco2)[nH]c2ccccc12
InChIKey: DRAVSOKTERRVNV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 211.22, ALogP 2.79, HBA 2, HBD 1, PSA 46, QED 0.67
Compound (SMILES): CCc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1
InChIKey: WPEVKNYTLAABTC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L 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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L expressed in Pichia pastoris using Z-Phe-Arg-MCA as substrate by fluorometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.32, ALogP 4.54, HBA 2, HBD 1, PSA 42.09, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(c(CCc3cnc4cncnn34)c1)CCCC2
InChIKey: NKVKYKUBNBTFAF-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of human recombinant AMPD3-1b expressed in Sf9 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.37, ALogP 2.49, HBA 5, HBD 1, PSA 80.38, QED 0.8
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cc(Cc2ccc(F)cc2F)cn(Cc2ccc(F)cc2F)c1=O
InChIKey: NPTZZOCFWNPUMH-NKVSQWTQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase-mediated strand transfer
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 461.37, ALogP 3.75, HBA 5, HBD 2, PSA 96.6, QED 0.24
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
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 M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): O=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O
InChIKey: OVCSQIAOKIOEKZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.31, ALogP 3.08, HBA 5, HBD 1, PSA 65.26, QED 0.67
Compound (SMILES): O=C(O)c1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O
InChIKey: UFGBBVZMBLWLPS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.41, ALogP 3.34, HBA 5, HBD 1, PSA 65.26, QED 0.69
Compound (SMILES): CNC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)CCCC(=O)N4C)ncc2Cl)c1
InChIKey: LVXQLMJEKSIZDV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 568 nM (pChEMBL 6.25)
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 ALK
Measurement: IC50 = 1 nM (pChEMBL 9)
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 ALK
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 ALK
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 2139 nM (pChEMBL 5.670000076293945)
Descriptors: MW 442.95, ALogP 3.63, HBA 6, HBD 3, PSA 113.24, QED 0.65
Compound (SMILES): Cn1ccnc1C(=O)N1CCC2(CC1)C(=O)N(c1cnc3ccccc3c1)c1ccccc12
InChIKey: NUJJFFVDLNTAGD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged PHD2 expressed in baculovirus infected insect sf9 cells using biotinyl-DLDLEMLAPYIPMDDDFQL as substrate preincubated with compound for 30 mins measured after 2 hrs by time resolved fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.5, ALogP 3.82, HBA 5, HBD 0, PSA 71.33, QED 0.48
Compound (SMILES): Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N(C)Cc4ccccc4Br)cc23)c1
InChIKey: JEQKKBLDCUBLCH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of [3H]17AAG from human recombinant Hsp90 after 30 mins by beta scintillation counting
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 464.36, ALogP 5.2, HBA 3, HBD 2, PSA 69.22, QED 0.43
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity at human GST-tagged PPARdelta ligand binding domain after 1 hr by time-resolved FRET analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCC[C@H]1C
InChIKey: LIEAKONJVOLXFZ-HUUCEWRRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCCCC1
InChIKey: VLVKQHNHQGVMFA-HNNXBMFYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.43, ALogP 2.94, HBA 4, HBD 1, PSA 58.22, QED 0.89
Compound (SMILES): C[C@@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)CN1CCCCC1
InChIKey: VLVKQHNHQGVMFA-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
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 H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.45, ALogP 2.77, HBA 6, HBD 0, PSA 56.59, QED 0.68
Compound (SMILES): COCn1ncc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c(OC)c1=O
InChIKey: QFWKZYMWFOWKMN-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 2.78, HBA 7, HBD 0, PSA 65.82, QED 0.62
Compound (SMILES): COCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
InChIKey: SOFLHSZGYGTBLR-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 387.48, ALogP 2.78, HBA 7, HBD 0, PSA 65.82, QED 0.62
Compound (SMILES): COc1cn[nH]c(=O)c1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: GIILJVCOKXTBKH-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-Nalpha-methylhistamine from rat histamine H3 receptor expressed in CHO-A3 cells after 4 hrs by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 1, PSA 67.45, QED 0.78
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc(N2CCNCC2)cc1
InChIKey: QFHFOGNISISFOV-LCYFTJDESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 276.29, ALogP 0.81, HBA 5, HBD 3, PSA 89.87, QED 0.43
Compound (SMILES): COc1ccc(C(=O)/C=C(\O)C(=O)O)cc1
InChIKey: ORNVKJLDTIFUFH-POHAHGRESA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 222.2, ALogP 1.4, HBA 4, HBD 2, PSA 83.83, QED 0.46
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: Plaque growth inhibition
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.95, ALogP 4.64, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C(\O)C(=O)O)c(C)c1
InChIKey: SJTUBRICEXELFG-WDZFZDKYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 234.25, ALogP 2.32, HBA 3, HBD 2, PSA 74.6, QED 0.48
Compound (SMILES): O=C(O)c1nc2n(c(=O)c1O)Cc1cccnc1-2
InChIKey: AQNHQZINJQKYMR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 245.19, ALogP 0.07, HBA 6, HBD 2, PSA 105.31, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIKey: YVWVRDSWELUHOD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 289.25, ALogP 0.8, HBA 5, HBD 4, PSA 132.38, QED 0.66
Compound (SMILES): Cn1cnc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
InChIKey: OIINGOWTGWVZNY-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 18090 nM (pChEMBL 4.739999771118164)
Descriptors: MW 236.19, ALogP -0.43, HBA 6, HBD 3, PSA 121.1, QED 0.65
Compound (SMILES): COC(=O)c1nc(-c2cn(C)cn2)[nH]c(=O)c1O
InChIKey: PQKMTIWPRJFACD-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 250.21, ALogP -0.34, HBA 7, HBD 2, PSA 110.1, QED 0.71
Compound (SMILES): COC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: SMBXFQJIADQFFG-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 25460 nM (pChEMBL 4.590000152587891)
Descriptors: MW 248.2, ALogP -0.28, HBA 7, HBD 2, PSA 118.06, QED 0.7
Compound (SMILES): O=C(NCC1CC1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: OKJFDVHTIVXZEU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 287.28, ALogP 0.07, HBA 6, HBD 3, PSA 120.86, QED 0.73
Compound (SMILES): CCCCNC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: SMBVWWHYFYTSSR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 88120 nM (pChEMBL 4.050000190734863)
Descriptors: MW 289.3, ALogP 0.46, HBA 6, HBD 3, PSA 120.86, QED 0.69
Compound (SMILES): O=C(NC1CCCCC1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: FZJKVEJFWHRRQU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 11480 nM (pChEMBL 4.940000057220459)
Descriptors: MW 315.33, ALogP 0.99, HBA 6, HBD 3, PSA 120.86, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: UELFGZXFHREMPM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 323.31, ALogP 0.86, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: GNLILNAWVFHHHP-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.34, ALogP 1.17, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: OMGOMHOFLUOENU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 341.3, ALogP 1, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: NDPSNGLDLUJITM-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.34, ALogP 0.87, HBA 7, HBD 3, PSA 130.09, QED 0.62
Compound (SMILES): CC(NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-JTQLQIEISA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)c1ccccc1
InChIKey: AUWPXNYQJWAZMV-SNVBAGLBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.34, ALogP 1.42, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): Cc1ccc([C@@H](C)NC(=O)c2nc(-c3cnccn3)[nH]c(=O)c2O)cc1
InChIKey: WKIBWZYXHKGROE-LLVKDONJSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.37, ALogP 1.73, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cnccn2)[nH]c(=O)c1O)C1CCCCC1
InChIKey: INECGGBSBNNSNJ-SNVBAGLBSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 4851 nM (pChEMBL 5.309999942779541)
Descriptors: MW 343.39, ALogP 1.63, HBA 6, HBD 3, PSA 120.86, QED 0.78
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: ZYKSKWNSDJEPOW-GFCCVEGCSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 353.34, ALogP 0.4, HBA 7, HBD 4, PSA 141.09, QED 0.52
Compound (SMILES): O=C(NC1CCCc2ccccc21)c1nc(-c2cnccn2)[nH]c(=O)c1O
InChIKey: MVYKMGXMZLCRQL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Plaque growth inhibition
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.38, ALogP 1.74, HBA 6, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: HJGKFMWWLXXTPM-MOSHPQCFSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 448.35, ALogP 4.91, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCCN(Cc2ccccc2)C1
InChIKey: KBXVCUKTDOSDRY-MOSHPQCFSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of cap 1 ALMV primed Influenza transcriptase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.9, ALogP 4.26, HBA 4, HBD 2, PSA 77.84, QED 0.52
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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): COc1ccc(C(=O)O)c(Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: DZXBEQPRLWWONO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 299.37, ALogP 4.43, HBA 3, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2ccc(C(=O)O)cc2)c1
InChIKey: UPWJTFVOIHZZKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.27, ALogP 2.84, HBA 4, HBD 3, PSA 95.86, QED 0.78
Compound (SMILES): COc1cc(Nc2cc(OC)ccc2C(=O)O)cc(OC)c1
InChIKey: DJUBOUQZDJBSQW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 303.31, ALogP 3.15, HBA 5, HBD 2, PSA 77.02, QED 0.85
Compound (SMILES): COc1ccc(C(=O)O)c(Nc2cc(C)cc(C)c2)c1
InChIKey: ZKKUXHWIBMYUGT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 271.32, ALogP 3.75, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(C(=O)O)c1
InChIKey: QMTILDNWALRKQZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 323.27, ALogP 4.35, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2)c(C(=O)O)c1
InChIKey: SBAGGUYDJWCIRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 255.27, ALogP 3.33, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])c(C(=O)O)c1
InChIKey: SMXHYQFDLNNKGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, QED 0.5
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(C)=O)c(C(=O)O)c1
InChIKey: CVZONNBMFYSCJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 3.53, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2ccccc2C(F)(F)F)c(C(=O)O)c1
InChIKey: RDAJIZCVMRRCFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.27, ALogP 4.35, HBA 3, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1ccccc1Nc1ccc(C(C)=O)cc1C(=O)O
InChIKey: WJGRYYIFZVFUQY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc([N+](=O)[O-])c2)c(C(=O)O)c1
InChIKey: QWHZWZNJYQQAIQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, 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 EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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 EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of PHD1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 555.66, ALogP 4.63, HBA 9, HBD 1, PSA 115.65, QED 0.35
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2=O)cc1)[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(Cl)cc1
InChIKey: ZIKSLKHARJRZCC-RUZDIDTESA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin using chromogenic spectrozyme CTY as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 75300 nM (pChEMBL 4.119999885559082)
Descriptors: MW 503.99, ALogP 3.84, HBA 4, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(=O)c1cccc(Nc2ccc(C(C)=O)cc2C(=O)O)c1
InChIKey: XLDOWLBJUYHPKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 297.31, ALogP 3.53, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(Cl)c2)c(C(=O)O)c1
InChIKey: FDNHIBIXWYRZJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 289.72, ALogP 3.98, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1cccc(Nc2ccc(C(C)=O)cc2C(=O)O)c1
InChIKey: QKELZVJWVUSZGM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.3, ALogP 3.34, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CC(=O)c1ccc(Nc2cccc(C)c2)c(C(=O)O)c1
InChIKey: ROJYJYUSWINRTG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 3.64, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1
InChIKey: MHYCNIXDQRQBPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 300.27, ALogP 3.24, HBA 5, HBD 2, PSA 109.54, QED 0.5