lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N(C)C
InChIKey: RPAJXBZLOJJECO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.94, ALogP 3.09, HBA 5, HBD 1, PSA 100.98, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OCC(=O)O)cc1S(=O)(=O)C(C)C
InChIKey: CDYCFVLXRZCAIH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.99, ALogP 3.87, HBA 5, HBD 1, PSA 100.98, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1C(=O)N1CCOCC1
InChIKey: KXNWIHWRTRUHNW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 505.98, ALogP 2.86, HBA 6, HBD 1, PSA 110.21, QED 0.6
Compound (SMILES): O=C(O)COc1ccccc1C#Cc1ccccc1Cl
InChIKey: JEOSXEJQTMBVPI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 286.71, ALogP 3.2, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1
InChIKey: LGRNLUDCAMAJQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.74, ALogP 3.51, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2cc(F)ccc2OCC(=O)O)c1
InChIKey: TYTJWHYGTOSAFX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.41, ALogP 2.87, HBA 4, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): O=C(O)COc1cc(F)ccc1C#Cc1ccccc1Cl
InChIKey: NAYYZZVCEYBOAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 304.7, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(Cl)cccc2OCC(=O)O)c1
InChIKey: MZMALXWJNXZOEB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 392.86, ALogP 3.39, HBA 4, HBD 1, PSA 80.67, QED 0.76
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)ccc3ccccc23)c1
InChIKey: SARYVKGZRBTNKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 408.48, ALogP 3.89, HBA 4, HBD 1, PSA 80.67, QED 0.63
Compound (SMILES): O=C(O)COc1ccc(C(F)(F)F)cc1C#Cc1ccccc1Cl
InChIKey: HBPXNLJJXXAIFM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 354.71, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2cc(C(F)(F)F)ccc2OCC(=O)O)c1
InChIKey: YSUFWQPYQAQTBO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 426.41, ALogP 3.75, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): N#Cc1ccc(OCC(=O)O)c(C#Cc2ccccc2Cl)c1
InChIKey: SFDSADNCCNBSRH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.72, ALogP 3.07, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIKey: IRBVLHSXJNGRRD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.43, ALogP 2.61, HBA 5, HBD 1, PSA 104.46, QED 0.77
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIKey: JLZMULUDSUQGSP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.45, ALogP 2.91, HBA 5, HBD 1, PSA 104.46, QED 0.75
Compound (SMILES): CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(C#N)ccc1OCC(=O)O
InChIKey: DFFOXGLRYOEHBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.45, ALogP 2.95, HBA 5, HBD 1, PSA 104.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccccc2)c1
InChIKey: PPNULZYRSSLFSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 434.51, ALogP 4.4, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2sc(C)nc2C)c1
InChIKey: BNBIDNFUFJZMEW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.58, ALogP 4.47, HBA 6, HBD 1, PSA 93.56, QED 0.51
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccsc2)c1
InChIKey: OPULUTQJBDTEGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.54, ALogP 4.46, HBA 5, HBD 1, PSA 80.67, QED 0.55
Compound (SMILES): CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2cccs2)c1
InChIKey: SYNNACBGTHJWSB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.54, ALogP 4.46, HBA 5, HBD 1, PSA 80.67, QED 0.55
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIKey: BIUYMPRGBZNSDG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.88, ALogP 3.91, HBA 4, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)c1
InChIKey: RAERTZCDFOKEMZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.9, ALogP 4.3, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(C)C(=O)O)c1
InChIKey: HVZVVLLBSIGRPP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 420.91, ALogP 4.08, HBA 4, HBD 1, PSA 80.67, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(CC)C(=O)O)c1
InChIKey: VHSJWSZJCRTMJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.94, ALogP 4.47, HBA 4, HBD 1, PSA 80.67, QED 0.65
Compound (SMILES): CCCC(Oc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)CCC)ccc1C)C(=O)O
InChIKey: WRVNVQNEKRLNFH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.97, ALogP 4.86, HBA 4, HBD 1, PSA 80.67, QED 0.58
Compound (SMILES): CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC(CC(C)C)C(=O)O)c1
InChIKey: DLUAQHRVFHIDAV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463, ALogP 5.11, HBA 4, HBD 1, PSA 80.67, QED 0.55
Compound (SMILES): CCN(Cc1cc(-c2ccc(OC)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIKey: JELRQODXPDQHAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.56, ALogP 4.82, HBA 5, HBD 1, PSA 88.96, QED 0.45
Compound (SMILES): C=CCCCNc1c2c(nc3ccc(OC)cc13)CCCC2
InChIKey: SUYXUDHQNHYYJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 296.41, ALogP 4.5, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): COc1ccc2nc3c(c(N4CCCCCN(c5c6c(nc7ccc(OC)cc57)CCCC6)CCCCC4)c2c1)CCCC3
InChIKey: OHVOPLCDAMQVTG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins using spectrophotometer by Ellman's method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 592.83, ALogP 8.23, HBA 6, HBD 0, PSA 50.72, QED 0.24
Compound (SMILES): CCN1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIKey: NONNNJVBYRVDSX-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 408.46, ALogP 4.56, HBA 4, HBD 1, PSA 33.73, QED 0.73
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1.Cl
InChIKey: WHHDOFMKDNHHKB-HLRBRJAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 458.5, ALogP 3.5, HBA 5, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIKey: HDGZPIZCCOSRGZ-HLRBRJAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 438.45, ALogP 4.31, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: HAQHEAPJUBPWJB-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 422.45, ALogP 4.09, HBA 4, HBD 1, PSA 50.8, QED 0.76
Compound (SMILES): CCNC(=O)N1CC[C@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIKey: HIHKWWMEJLAOLH-PMACEKPBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 451.49, ALogP 4.27, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CCNC(=O)N1CC[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIKey: HIHKWWMEJLAOLH-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 451.49, ALogP 4.27, HBA 4, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): CCN1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIKey: KSTWVWFWDQHPBP-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 460.5, ALogP 3.66, HBA 7, HBD 1, PSA 68.1, QED 0.58
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(S(C)(=O)=O)C[C@H]1c1ccccc1
InChIKey: RUDMNOHAIPDMCF-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 510.54, ALogP 2.6, HBA 8, HBD 1, PSA 102.24, QED 0.52
Compound (SMILES): COC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1
InChIKey: SRPGJTDSNNPYQF-OALUTQOASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 490.49, ALogP 3.4, HBA 8, HBD 1, PSA 94.4, QED 0.57
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: GTUFRMYIECCQGJ-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 474.49, ALogP 3.18, HBA 7, HBD 1, PSA 85.17, QED 0.59
Compound (SMILES): CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC)[C@H](c2ccccc2)C1.Cl
InChIKey: BYBFMUKRVQGSNA-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 503.53, ALogP 3.37, HBA 7, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OCC)[C@H](c2ccccc2)C1.Cl
InChIKey: BSMZTMOGBFQFOJ-GUTACTQSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 517.56, ALogP 3.76, HBA 7, HBD 2, PSA 97.2, QED 0.47
Compound (SMILES): CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)ccc2OC2CC2)[C@H](c2ccccc2)C1.Cl
InChIKey: SZCQGOUSQIIVEH-VROPFNGYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 529.57, ALogP 3.9, HBA 7, HBD 2, PSA 97.2, QED 0.46
Compound (SMILES): CCNC(=O)N1CC[C@H](NCc2cc(-n3nnnc3C(F)(F)F)cc3c2OCC3)[C@H](c2ccccc2)C1
InChIKey: KFUPBBFSUUJFFY-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 515.54, ALogP 3.29, HBA 7, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC(C)C)C[C@H]1c1ccccc1.Cl
InChIKey: TWNYOAUCGVFICN-GUTACTQSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 517.56, ALogP 3.76, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NC2CC2)C[C@H]1c1ccccc1.Cl
InChIKey: KZVVVSAKGVIOLO-GUTACTQSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 515.54, ALogP 3.51, HBA 7, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)NCC(F)(F)F)C[C@H]1c1ccccc1.Cl
InChIKey: ZYJNPJVXJZJZPV-HLRBRJAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 557.5, ALogP 3.91, HBA 7, HBD 2, PSA 97.2, QED 0.43
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)N(C)C)C[C@H]1c1ccccc1.Cl
InChIKey: JNEVGDARMJGANM-FKLPMGAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 503.53, ALogP 3.32, HBA 7, HBD 1, PSA 88.41, QED 0.56
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CN(C(C)=O)C2)C[C@H]1c1ccccc1.Cl
InChIKey: PKHYMEKHEVXVRW-SJEIDVEUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 557.58, ALogP 2.64, HBA 8, HBD 1, PSA 105.48, QED 0.48
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)C2CCN(C(C)=O)CC2)C[C@H]1c1ccccc1.Cl
InChIKey: JZBUWNDVSAMQLL-DKIIUIKKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 585.63, ALogP 3.42, HBA 8, HBD 1, PSA 105.48, QED 0.45
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CNC(C)=O)C[C@H]1c1ccccc1
InChIKey: KEBGEOSFYGRLDX-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 531.54, ALogP 2.3, HBA 8, HBD 2, PSA 114.27, QED 0.46
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCNC(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: BZYVNQRDBVYHGS-VROPFNGYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 545.57, ALogP 2.69, HBA 8, HBD 2, PSA 114.27, QED 0.43
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CCCNC(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: YBIXWXKUQJMMES-SJEIDVEUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 559.59, ALogP 3.08, HBA 8, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCN(C(=O)CN(C)C(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: CDHUNUMLDZTBHJ-VROPFNGYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 545.57, ALogP 2.64, HBA 8, HBD 1, PSA 105.48, QED 0.46
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCN(C(=O)CNC(C)=O)C[C@@H]1c1ccccc1
InChIKey: KEBGEOSFYGRLDX-NHCUHLMSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 531.54, ALogP 2.3, HBA 8, HBD 2, PSA 114.27, QED 0.46
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@@H]1CCN(C(=O)CNC(C)=O)C[C@H]1c1ccccc1.Cl
InChIKey: ZFVLXKVAHUJNTG-JUDYQFGCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from NK1 receptor in human IM9 cells after 30 mins by scintillation counting
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 531.54, ALogP 2.3, HBA 8, HBD 2, PSA 114.27, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncccc2[nH]c1=O
InChIKey: YTQNZGHPUXHBMQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.29, ALogP 1.7, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): CC(C)n1c(=O)c(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc21
InChIKey: KAUSSVRICVWZOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.37, ALogP 2.75, HBA 5, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncccc2n(C2CCCC2)c1=O
InChIKey: ZOLYFZFUUZDGKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.41, ALogP 3.29, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O
InChIKey: HTJZULVCICQELB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.41, ALogP 3.29, HBA 4, HBD 3, PSA 95.08, QED 0.48
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2[nH]c1=O
InChIKey: HOOWSIABTZBVBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.4, ALogP 3.43, HBA 4, HBD 3, PSA 95.08, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)cc1Cl)c1c(O)c2ncc(Cc3ccccc3)cc2[nH]c1=O
InChIKey: MKBOLWCAEVSPDO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer by biochemical assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.86, ALogP 3.94, HBA 4, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): O=C(N[C@@H]1c2ccccc2-c2c(-c3nc4cnccc4[nH]3)cccc21)c1ccnc2[nH]ccc12
InChIKey: UIRMQSUQFQMQHL-XMMPIXPASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90beta in human SKBR3 cells assessed as down regulation of HER2 expression levels after 24 hrs by FACS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.48, ALogP 5, HBA 4, HBD 3, PSA 99.35, QED 0.36
Compound (SMILES): Cc1cc(-c2ccc3c(O)cccc3c2)ccc1O
InChIKey: HDYXEWLQLJBJIU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 1748 nM (pChEMBL 5.760000228881836)
Descriptors: MW 250.3, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1-c1ccccc1
InChIKey: VLLWMOKEJRLJDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(F)c1
InChIKey: ZNZGPFWQDDQBEJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 2245 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1F
InChIKey: OMRBOVLFVIELNK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 254.26, ALogP 4.06, HBA 2, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Oc1cc(F)c(-c2ccc3c(O)cccc3c2)cc1F
InChIKey: IGPHVZNBHOCRCA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 272.25, ALogP 4.2, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)c(C(F)(F)F)c1
InChIKey: RSPQKOGSXGQGTP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F
InChIKey: RBRJVQYANZHRMU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.27, ALogP 4.94, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(-c2ccc3c(O)cccc3c2)cc1Cl
InChIKey: YWYJJXVUJPJENN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]E1 as substrate by HPLC analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 270.71, ALogP 4.57, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): CCC(C)[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCCCc1ccccc1
InChIKey: DWRYETHHZGVOSM-DHPRLOPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 608.87, ALogP 4.53, HBA 5, HBD 5, PSA 133.55, QED 0.14
Compound (SMILES): CCC(C)[C@@]1(N)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCCCc2ccccc2)C1=O
InChIKey: GDLPSXPOCXMLPO-JPKXKAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 634.91, ALogP 5.02, HBA 5, HBD 4, PSA 124.76, QED 0.16
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: SMPAHDBHYSCFQF-MELYXSMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from recombinant human BACE-1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 642.84, ALogP 4.03, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIKey: XLKDNRYXYLCLKU-BVSVGFMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3ccccc3CN2)C1=O
InChIKey: XLKDNRYXYLCLKU-ASGHGHPPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CC(=O)N[C@]1(CC(C)C)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3ccccc3CN2)C1=O
InChIKey: JJJDOYFRIVNWHV-RNAVXUIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 660.81, ALogP 4.22, HBA 5, HBD 4, PSA 110.77, QED 0.22
Compound (SMILES): CCCOc1cccc2c1CNC([C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@H](CCc1ccccc1)N1CC[C@](NC(C)=O)(C(C)CC)C1=O)C2
InChIKey: UNHYCLXMUBLSOA-KHNBBTAHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 718.89, ALogP 5.01, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(OC)c3CN2)C1=O
InChIKey: PBXQNTXVQOUXNO-ROKYFZDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 690.83, ALogP 4.23, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2Cc3cccc(OC)c3CN2)C1=O
InChIKey: PBXQNTXVQOUXNO-LMIINJILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 690.83, ALogP 4.23, HBA 6, HBD 4, PSA 120, QED 0.2
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2Cc3cccc(O)c3CN2)C1=O
InChIKey: DYAVMDXKNKDORY-SRUXZIQJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 676.81, ALogP 3.93, HBA 6, HBD 5, PSA 131, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c1
InChIKey: OAYGVALPPHEIOB-DYIKCSJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 549.66, ALogP 4.64, HBA 4, HBD 3, PSA 81.67, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)n1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c2cccnc21
InChIKey: FYMFLFJIGGNMRC-SSBOKUKZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 575.66, ALogP 4.43, HBA 6, HBD 3, PSA 99.49, QED 0.27
Compound (SMILES): CCCS[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)(C(C)CC)C2=O)C1
InChIKey: XYDSBMUOZQMRGN-FFFUPCJUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 672.88, ALogP 4.38, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CCCS(=O)(=O)[C@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)(C(C)CC)C2=O)C1
InChIKey: KKMCDUNMVHVGEW-FFFUPCJUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 704.88, ALogP 3.06, HBA 7, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CCCS(=O)(=O)[C@@H]1CN[C@@H]([C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](CCc2ccccc2)N2CC[C@](NC(C)=O)(C(C)CC)C2=O)C1
InChIKey: KKMCDUNMVHVGEW-ZDCQLQKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 704.88, ALogP 3.06, HBA 7, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)CCC)CN2)cc(-c2ncco2)c1
InChIKey: YDOMJVDTZBDVFM-GKIKGMKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 660.78, ALogP 4.14, HBA 8, HBD 3, PSA 141.84, QED 0.22
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](S(=O)(=O)c3ccccc3)CN2)C1=O
InChIKey: SUUVJOHVGBRKCM-BGUFJGJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 738.9, ALogP 3.71, HBA 7, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): O=C1CC(c2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)=Nc2cnn(Cc3ccccc3)c2N1
InChIKey: XESCVSLKUVTEOR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using [gamma-33P]ATP after 40 mins by scintillation counting
Measurement: IC50 = 667.8 nM (pChEMBL 6.170000076293945)
Descriptors: MW 552.94, ALogP 6.71, HBA 5, HBD 3, PSA 100.41, QED 0.26
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCc3cccc(Cl)c3)ccc1C2=O
InChIKey: BFAXXNJWSVCIKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus-infected BTI insect cells by Lineweaver-Burk plot analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.78, ALogP 4.23, HBA 4, HBD 0, PSA 52.08, QED 0.56
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCC[C@@H](C=O)NC1=O
InChIKey: BCNSUVPKYDTBNV-VJBMBRPKSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 519.6, ALogP 1.71, HBA 6, HBD 3, PSA 130.67, QED 0.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIKey: CDUFRDZWOPTPII-OYDLWJJNSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 533.62, ALogP 2.1, HBA 6, HBD 3, PSA 130.67, QED 0.5
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NS(=O)(=O)c2ccc(F)cc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIKey: NKOTVYQMDQLCLO-ZODMCCGTSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 579.72, ALogP 2.45, HBA 7, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCC[C@@H](C=O)NC1=O
InChIKey: XHFUTOGUXWEPFS-HVCNVCAESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 509.6, ALogP 2.91, HBA 6, HBD 3, PSA 122.83, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCC[C@@H](CO)NC1=O
InChIKey: UEXBOYUXSYIPKL-HVCNVCAESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 511.62, ALogP 2.7, HBA 6, HBD 4, PSA 125.99, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIKey: KWIMSNWCFJCSKX-HVCNVCAESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.6, ALogP 2.91, HBA 6, HBD 3, PSA 122.83, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIKey: XDUMWRSQXUPAII-RNXOBYDBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 523.63, ALogP 3.3, HBA 6, HBD 3, PSA 122.83, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCC[C@@H](CO)NC1=O
InChIKey: ATDAUENFVNKJSM-RNXOBYDBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 525.65, ALogP 3.09, HBA 6, HBD 4, PSA 125.99, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H](C=O)NC1=O
InChIKey: FEJDEKIFPCPQPU-URORMMCBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.66, ALogP 3.69, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCC[C@@H](CO)NC1=O
InChIKey: MKQMSEMFRMUHAS-URORMMCBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 539.67, ALogP 3.48, HBA 6, HBD 4, PSA 125.99, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIKey: ZRUXRWSDTRMKSB-AFESJLNVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 555.7, ALogP 3.25, HBA 7, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIKey: GOCUGSROHMUZLG-STXQHDJLSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 569.72, ALogP 3.64, HBA 7, HBD 3, PSA 122.83, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](CO)NC1=O
InChIKey: QVUJBTSPWNYVIX-STXQHDJLSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibition of CAPN2 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 571.74, ALogP 3.44, HBA 7, HBD 4, PSA 125.99, QED 0.42
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3ccccc3)cc2)nc1
InChIKey: WZVUQWRQADDXOE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 373.46, ALogP 4.31, HBA 4, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)nc1
InChIKey: WWTONVSYAJGFBT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 374.44, ALogP 3.7, HBA 5, HBD 1, PSA 81.34, QED 0.71
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 0.622 nM (pChEMBL 9.210000038146973)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 0.722 nM (pChEMBL 9.140000343322754)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
InChIKey: LOOCZNLSXJHWTG-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in CHO cells after 120 mins by scintillation counting
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.9, ALogP 4.96, HBA 4, HBD 1, PSA 68.45, QED 0.63
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(OC)c3)cc2)c1
InChIKey: UGMVOQIAJOOOEU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.44, ALogP 4.64, HBA 3, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1ccc(-c2cccc(O)c2)cc1
InChIKey: IHHBRIDBJDPDRX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): COc1cccc(CN(C)C(=O)c2ccc(-c3cccc(C)c3)cc2)c1
InChIKey: LGIHQWVBULQIMC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 345.44, ALogP 4.94, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N(C)Cc3cccc(O)c3)cc2)c1
InChIKey: ZZFUATVBXFHEIG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.42, ALogP 4.64, HBA 2, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: OKQDICAWOOJXJZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human placental microsomal fraction using [3H]E2 as substrate assessed as formation of E1 by HPLC analysis
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): CN(Cc1cccc(O)c1)C(=O)c1cccc(-c2cccc(O)c2)c1
InChIKey: UACWZJMISSEYGY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2 assessed as formation of [2,4,6,7-3H]-estrone using [2,4,6,7-3H]-estradiol as substrate after 20 mins by radio flow detector-based HPLC analysis in presence of NAD+ as cofactor
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 333.39, ALogP 4.04, HBA 3, HBD 2, PSA 60.77, QED 0.76