lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(C)c3)cc1CC2
InChIKey: GAIKMFYFMIJOPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 361.42, ALogP 5.22, HBA 3, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3cc(F)cc(F)c3F)cc1CC2
InChIKey: DTYQHIMISWKBHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 383.37, ALogP 5.19, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(F)c3F)cc1CC2
InChIKey: LUUBNDHNKVVNBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 383.37, ALogP 5.19, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(O)cc21
InChIKey: KKQGWXPVVNVWOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C1c2ccc(Nc3ccccc3Cl)cc2CCc2ccc(O)cc21
InChIKey: SKBZKALYPRRXIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.82, ALogP 5.12, HBA 3, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3Cl)cc2CCc2ccc(O)cc21
InChIKey: QAHWKXPZHLMREU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 367.81, ALogP 5.26, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C1c2ccc(Nc3ccccc3)cc2CCc2ccc(O)cc21
InChIKey: FYYUSLSDTNKPSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 315.37, ALogP 4.47, HBA 3, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=c1c2ccc(Nc3ccc(F)cc3F)cc2ccc2ccc(O)cc12
InChIKey: RYBPMRFWGUEHRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 349.34, ALogP 5.08, HBA 3, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1
InChIKey: XOFVKXUECVHKCQ-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: QEGOWKJFJUQRGC-UIZPODPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.44, ALogP 3.62, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: FMWROTRZBIZHIS-HVQVANDDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 370.47, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: LEJQKYQWCJOEBD-QLXIDDQXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 384.5, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.84
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: OOBBRVPUGUGFHT-FYYUSBCQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 398.52, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: ZFRFZWWSLWYYAE-SFKVQSMJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 412.55, ALogP 5.28, HBA 3, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@]3(C)C4)c(=O)c3ccc(F)cc32)c1
InChIKey: PPAGNEOHDUNLGU-OZPSJDSCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 446.57, ALogP 5.44, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: YHFYIWRVJLIUGZ-FYYUSBCQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.54, ALogP 3.65, HBA 4, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): COCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: YXRXOBOTFASVBH-QLXIDDQXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.49, ALogP 3.73, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): C=Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(F)cc21
InChIKey: DZYLBHVHVUMDOC-HVQVANDDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.45, ALogP 4.19, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(F)ccc2c1=O
InChIKey: DCAQOIFRIIZYDR-FYYUSBCQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.52, ALogP 3.86, HBA 4, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): Cn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MJLVEHGDNFWHFO-XKIQXPFDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.62, ALogP 5.63, HBA 4, HBD 1, PSA 51.1, QED 0.56
Compound (SMILES): CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ACXACDPGDPECRB-QAFNWWFMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 460.64, ALogP 6.12, HBA 4, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: VXNKJKLELURPEJ-RESCNRSOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 474.67, ALogP 6.51, HBA 4, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: WYIWVXGKQYHCQT-HZFOSRTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 488.7, ALogP 6.9, HBA 4, HBD 1, PSA 51.1, QED 0.39
Compound (SMILES): CCCCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: CREVZVPNRPJMGM-YZKLRPOOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 502.72, ALogP 7.29, HBA 4, HBD 1, PSA 51.1, QED 0.33
Compound (SMILES): Cc1cccc(Cn2cc(C(=O)N[C@@H]3C(C)(C)C4CC[C@]3(C)C4)c(=O)c3ccc(Sc4ccccc4)cc32)c1
InChIKey: QJMDAWQCQFXIKI-HZQOUZEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 139.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 536.74, ALogP 7.45, HBA 4, HBD 1, PSA 51.1, QED 0.28
Compound (SMILES): CN(C)CCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: VVTHOFKODCZWHN-HZFOSRTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 503.71, ALogP 5.66, HBA 5, HBD 1, PSA 54.34, QED 0.45
Compound (SMILES): COCCn1cc(C(=O)N[C@@H]2C(C)(C)C3CC[C@]2(C)C3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: KOPJCFFPLXQVSA-RESCNRSOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.67, ALogP 5.74, HBA 5, HBD 1, PSA 60.33, QED 0.46
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCSc2ccccc2)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: KTGFGPPGPOJURC-MGJZLRMMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 596.86, ALogP 8.67, HBA 5, HBD 1, PSA 51.1, QED 0.15
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1cn(CCCCO)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: MOUPSUCXVQAACD-HZFOSRTRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.7, ALogP 5.87, HBA 5, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): CC1(C)C2CC[C@](C)(C2)[C@@H]1NC(=O)c1c[nH]c2cc(F)ccc2c1=O
InChIKey: VBTVWXNUTAZMAY-BPHOSAEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 957.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.41, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.88
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(-c3ccccc3)cc21
InChIKey: KOBWCKPPQPCMSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.43, ALogP 7.1, HBA 3, HBD 1, PSA 51.1, QED 0.27
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Br)cc21
InChIKey: UMKFVXMUJDDMEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.23, ALogP 6.19, HBA 3, HBD 1, PSA 51.1, QED 0.4
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: SDZZJJQUJLEACD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 408.57, ALogP 5.48, HBA 4, HBD 1, PSA 51.1, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NN(C)C)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ANRGGDLWBIOPIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 409.56, ALogP 4.55, HBA 5, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: GVRGHSATAUDCBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.59, ALogP 4.84, HBA 5, HBD 2, PSA 71.33, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)N2CCC[C@H]2C(N)=O)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MNDIRIBQUNTRFA-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.6, ALogP 4.43, HBA 5, HBD 1, PSA 85.4, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC2CN3CCC2CC3)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: QEUJSKQTXPXUFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 475.66, ALogP 5.17, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NN2CCCCC2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: ZQSCPHDJBUPVLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 449.62, ALogP 5.47, HBA 5, HBD 1, PSA 54.34, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NOCc2ccccc2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: YFCBEUZEPPCELQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 472.61, ALogP 6.2, HBA 5, HBD 1, PSA 60.33, QED 0.22
Compound (SMILES): CCCCCn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: YZNSJNQGGXJZLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.65, ALogP 4.4, HBA 6, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NOC)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: XENACOZTWJREAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.51, ALogP 4.63, HBA 5, HBD 1, PSA 60.33, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Sc3ccccc3)cc21
InChIKey: MDUHZJCHFSUEGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 525.5, ALogP 7.58, HBA 4, HBD 1, PSA 51.1, QED 0.23
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(Cl)cc2)c2cc(F)ccc2c1=O
InChIKey: AJVCQINLRUJBDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.85, ALogP 3.91, HBA 4, HBD 1, PSA 54.34, QED 0.73
Compound (SMILES): O=C(NN1CCCCC1)c1cn(-c2ccc(F)cc2)c2cc(Sc3ccccc3)ccc2c1=O
InChIKey: KQOFFAZTYIIJNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human recombinant CB2 receptor transfected in HEK cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 5.41, HBA 5, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): Cc1c(F)ccc2[nH]c(=O)n(O)c12
InChIKey: VNADDDUZCKVGJU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 182.15, ALogP 1.01, HBA 3, HBD 2, PSA 58.02, QED 0.6
Compound (SMILES): O=c1[nH]c2cccc(F)c2n1O
InChIKey: GYZUQJUQGIJMKJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 168.13, ALogP 0.71, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): Cc1cccc2[nH]c(=O)n(O)c12
InChIKey: JMGKNOKYJOHYQE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO using D-serine as substrate after 20 mins by horseradish peroxidase-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.16, ALogP 0.88, HBA 3, HBD 2, PSA 58.02, QED 0.57
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1.CS(=O)(=O)O
InChIKey: KHJGBBQXNNFNOP-PFEQFJNWSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 428.47, ALogP 3.38, HBA 6, HBD 4, PSA 125.05, QED 0.49
Compound (SMILES): CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c([C@H]3CCCO3)c2[nH]1.[Na+].[Na+]
InChIKey: BSOLRSNBVIVVMJ-FMOMHUKBSA-L
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 Par E subunit by ATPase assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.45, ALogP 3.5, HBA 7, HBD 5, PSA 171.58, QED 0.3
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2c(C#N)cnc2C(N)=N1
InChIKey: PEYUKFMDCGZLQN-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swedish Lys/Met mutant-derived peptide as substrate by FRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 414.4, ALogP 2.05, HBA 8, HBD 2, PSA 145.77, QED 0.67
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: TUGLMYZSOPKJOA-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by secreted AAPbeta release assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): CCn1cc([C@]2(c3cccc(-c4cncc(C#N)c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O
InChIKey: VAUWUKVZPXCDOH-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by secreted AAPbeta release assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.52, ALogP 4.26, HBA 6, HBD 1, PSA 97.06, QED 0.49
Compound (SMILES): CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C(F)F)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: GZUAKTAFZQGCMX-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by secreted AAPbeta release assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.54, ALogP 5.39, HBA 5, HBD 1, PSA 73.27, QED 0.36
Compound (SMILES): CC#Cc1ccnc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIKey: GTAHYWCJADHESY-PMERELPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by secreted AAPbeta release assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.56, ALogP 4.76, HBA 5, HBD 1, PSA 73.27, QED 0.43
Compound (SMILES): NC1=N[C@@]2(COCC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccnc(F)c3)cc12
InChIKey: ZASOWXQELAKJDI-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK cells by cell-based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.47, ALogP 4.61, HBA 7, HBD 1, PSA 95.51, QED 0.43
Compound (SMILES): CC(C)(C)COc1cc(F)c2c(c1)[C@]1(COCCC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: AFJAHDBTQQSSKB-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK cells by cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.53, ALogP 5.58, HBA 6, HBD 1, PSA 78.96, QED 0.5
Compound (SMILES): NC1=N[C@@]2(CCOC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(-c3ccc(F)c(F)c3)cc12
InChIKey: AXPJUDTYMWQLHT-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK cells by cell-based assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 488.47, ALogP 5.35, HBA 6, HBD 1, PSA 82.62, QED 0.38
Compound (SMILES): NC1=N[C@@]2(CCOC1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCC(F)(F)C3)cc12
InChIKey: MXOSSLRLTNGTMQ-TZHIXCAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in HEK cells by cell-based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.49, ALogP 5.31, HBA 6, HBD 1, PSA 82.62, QED 0.5
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: WKDNQONLGXOZRG-HDVKRFLQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: FRET Assay: The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 μl) was added to the plate then 1 μl of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes. Substrate (10 μl) was then added, mixed and the reaction proceeded for 15 minutes at r.t. The reaction was stopped with the addition of Stop solution (7 μl, NaAcetate, pH 9). The fluorescence of the product was measured on a Victor II plate reader with an excitation wavelength of 340 nm and an emission wavelength of 615 nm. The assay was performed in a Costar 384 well round bottom, low volume, non-binding surface plate (Corning #3676). The final concentration of the enzyme was 2.7 μg/ml; the final concentration of substrate was 100 nM (Km of 250 nM). The dimethylsulphoxide control, instead of test compound, defined the 100% activity level and 0% activity was defined by wells lacking enzyme (replaced with reaction buffer). A control inhibitor was also used in dose response assays and had an 1050 of 150 nM.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.54, ALogP 4.24, HBA 5, HBD 1, PSA 72.86, QED 0.75
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: MQWMIBOBCNOFGX-TYRCWPPYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 432.96, ALogP 4.99, HBA 5, HBD 1, PSA 83.76, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(C)C(N)=N1
InChIKey: ZTHSMBOBTMQWJX-SCTJWGJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 361.49, ALogP 3.56, HBA 4, HBD 1, PSA 59.97, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1
InChIKey: BQDUISPSAOQZDJ-JOECNLHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Diluted TR-FRET Assay: TR-FRET AssayThe beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA 460) was cloned using the ASP2-Fc10-1-IRES-GFP-neoK mammalian expression vector. The gene was fused to the Fc domain of IgG1 (affinity tag) and stably cloned into HEK 293 cells. Purified sBACE-Fc was stored in -80 C. in Tris buffer, pH 9.2 and had a purity of 40%.The enzyme (truncated form) was diluted to 6 ug/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 uM) in reaction buffer (NaAcetate, chaps, triton x-100, EDTA pH4.5). The robotic systems Biomek FX and Velocity 11 were used for all liquid handling and the enzyme and substrate solutions were kept on ice until they were placed in the robotic system. Enzyme (9 ul) was added to the plate then 1 ul of compound in dimethylsulphoxide was added, mixed and pre-incubated for 10 minutes.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 369.51, ALogP 3.84, HBA 5, HBD 1, PSA 69.2, QED 0.88
Compound (SMILES): CC#Cc1cccc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: YNWCSWFGCSURHN-HAOYJSTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 411.55, ALogP 4.84, HBA 4, HBD 1, PSA 59.97, QED 0.72
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cncc(Br)c3)cc1C21N=C(C)C(N)=N1
InChIKey: UMCUVZSSUIPNCL-SCTJWGJOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 453.38, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.72
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)O3)c1
InChIKey: OIEDCASQCHKJPE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 414.51, ALogP 3.82, HBA 6, HBD 1, PSA 82.09, QED 0.76
Compound (SMILES): CCC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(N)=N2)[C@]2(CC[C@H](OC)CC2)C3)c1
InChIKey: OYVJXWZSTBCONR-HAOYJSTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 426.56, ALogP 4.63, HBA 5, HBD 1, PSA 72.86, QED 0.71
Compound (SMILES): CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)c(F)c(C#N)c3)cc1C21N=C(C)C(N)=N1
InChIKey: FMNVIPHETSINMI-SSEMJGATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by secreted APPbeta release assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 450.95, ALogP 5.13, HBA 5, HBD 1, PSA 83.76, QED 0.69
Compound (SMILES): OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1
InChIKey: WLLOFQROROXOMO-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at rat 5HT4E receptor expressed in HEK293 cells assessed as increase in cAMP production after 30 mins by HTRF assay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 432.52, ALogP 2.63, HBA 8, HBD 1, PSA 86.42, QED 0.71
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@H](O)CO)cc1C2=O
InChIKey: VKULQTRXCPMGOH-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccccc4N)cc2CC3)O1
InChIKey: XOFVKXUECVHKCQ-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(OC[C@@H](O)CO)cc1C2=O
InChIKey: VKULQTRXCPMGOH-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): Nc1ccccc1Nc1ccc2c(=O)c3cc(OCCN4CCOCC4)ccc3ccc2c1
InChIKey: TZGYLMFRYGHMKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.53, ALogP 4.39, HBA 6, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCO)cc21
InChIKey: BEBRVWJJIIYATD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCO)cc21
InChIKey: TWIULMFSTMZSOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.43, ALogP 4.8, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC3CCOCC3)cc21
InChIKey: QTWBAWAPDYWZAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.47, ALogP 5.6, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: FJHQQGSCEFCSHX-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Affinity Phenotypic Cellular interaction (Western Blot (HSP27 phosph. in anisomycin treated HeLa cells)) EUB0000717a MAPK11
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC1(C)OC[C@@H](COc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: FJHQQGSCEFCSHX-OAQYLSRUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.5, ALogP 5.57, HBA 5, HBD 1, PSA 56.79, QED 0.53
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: HXMGCTFLLWPVFM-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Competitive inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): CC1(C)OC[C@@H](CCOc2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)O1
InChIKey: BKHGCDURFJKMTQ-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 479.52, ALogP 5.96, HBA 5, HBD 1, PSA 56.79, QED 0.47
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC[C@@H](O)CO)cc21
InChIKey: VUFOQXTUIJWPGY-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.46, ALogP 4.16, HBA 5, HBD 3, PSA 78.79, QED 0.52
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: VFNIKEKVRPXGNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.51, ALogP 4.75, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCCCN3CCOCC3)cc21
InChIKey: YWWABRLUOWPDEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.54, ALogP 5.14, HBA 5, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OC[C@@H](O)CO)cc21
InChIKey: PVXMSPLLVGGXHP-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 426.42, ALogP 3.82, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C1c2ccc(Oc3ccc(F)cc3F)cc2CCc2ccc(OCCN3CCOCC3)cc21
InChIKey: LVARUIZCDVXQRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.5, ALogP 4.8, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: BVKCZFZNSABENW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCO)ccc21
InChIKey: LDBMJCSVGMMCCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 395.41, ALogP 4.41, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCCO)ccc21
InChIKey: PDSVIRQLZJIRRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.43, ALogP 4.8, HBA 4, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@H](O)CO)ccc21
InChIKey: JRCIIGGTYWLOSY-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OC[C@@H](O)CO)ccc21
InChIKey: JRCIIGGTYWLOSY-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2cc(OCCN3CCOCC3)ccc21
InChIKey: YOCYDVFBHDTJQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.51, ALogP 4.75, HBA 5, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc2c(c1)CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: BZFJENNTTOAOKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): CC1(C)OC[C@H](COc2ccc3c(c2)CCc2cc(Nc4ccccc4N)ccc2C3=O)O1
InChIKey: HZALJZIIPRDRDR-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 444.53, ALogP 4.87, HBA 6, HBD 2, PSA 82.81, QED 0.55
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1cc(OC[C@H](O)CO)ccc1C2=O
InChIKey: JMLGHHJFDZQXGM-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): COc1cccc2c1CCc1cc(Nc3ccc(F)cc3F)ccc1C2=O
InChIKey: LOONNPLXFHJQBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 78700 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.38, ALogP 5.05, HBA 3, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(O)cccc21
InChIKey: XASOPRZISFGGAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 351.35, ALogP 4.74, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c1cccc2C1CCOCC1
InChIKey: GLICAAYPBGPYFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 87200 nM (pChEMBL 4.059999942779541)
Descriptors: MW 419.47, ALogP 5.93, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2c(OC[C@H](O)CO)cccc21
InChIKey: WQUSMIJKIQMFBG-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.43, ALogP 3.77, HBA 5, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): COc1cccc2c1CCc1cc(Nc3ccccc3N)ccc1C2=O
InChIKey: BYHKKYDYZBJRRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 344.41, ALogP 4.35, HBA 4, HBD 2, PSA 64.35, QED 0.69
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1c(OC[C@H](O)CO)cccc1C2=O
InChIKey: UMPBALFPJQPDCE-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-dependent TNFalpha production in human whole blood
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.47, ALogP 3.07, HBA 6, HBD 4, PSA 104.81, QED 0.47
Compound (SMILES): CN(CCCCCN(C)c1cc2nc(-c3ccccc3)nn(-c3ccccc3)c-2cc1=O)Cc1ccccc1
InChIKey: IOZXVPRYPZPTHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 517.68, ALogP 6.14, HBA 6, HBD 0, PSA 54.26, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)SC1=S
InChIKey: FXGKSQUZKWWQHH-UOAMGUFGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate
Measurement: IC50 = 12660 nM (pChEMBL 4.900000095367432)
Descriptors: MW 580.52, ALogP 6.74, HBA 6, HBD 1, PSA 75.43, QED 0.19
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccc(Cc2cccc(F)c2)cc1
InChIKey: YBIHDEVWBQUTNB-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: α-Synucleinopathies are characterised by aggregation of α-synuclein in neurons. Aggregation of purified α-synuclein is performed essentially as described by Gerard et al. FASEB. 20(3):524-6 (2006). 20-100 μg purified α-synuclein (Sigma; S7820) at a concentration of about 2.5 μg/mL is incubated in the presence of spermin (250 μM) or paraquat (32 mM) or 6-hydroxydopamine (400 μM) or vehicle in a 384 well plate. Spermin, paraquat and 6-hydroxydopamine promote the α-synuclein aggregation process. Aggregation kinetics is determined by measuring turbidity at 340 nm, every 1-15 minutes for at least one hour.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.89, ALogP 5.52, HBA 1, HBD 2, PSA 44.89, QED 0.43
Compound (SMILES): CN(C)c1ccc(/C=C/c2c(F)cccc2F)cc1
InChIKey: YBJDCOLXJYDHOM-DHZHZOJOSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human recombinant His-tagged MAT2A expressed in Escherichia coli expression system assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 20 mins followed by L-methionine and ATP addition by malachite green phosphate assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 259.3, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: UGAZRSHSXNNYTK-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 80 mins by spectrophotometric analysis
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 380.47, ALogP 0.64, HBA 6, HBD 1, PSA 110.58, QED 0.4
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccccc1)C(=O)NCC#N
InChIKey: UZUOWECTKZDQDW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.43, ALogP 0.5, HBA 5, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cccs1)C(=O)NCC#N
InChIKey: ATSAUOXACLHIAU-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.46, ALogP 0.56, HBA 6, HBD 2, PSA 116.13, QED 0.66
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)NCC#N
InChIKey: ZBQDQDIFGSIQNP-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1cc(-c2ccccc2)cs1)C(=O)NCC#N
InChIKey: QFGPBWRVGRVYGV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2ccsc2)s1)C(=O)NCC#N
InChIKey: HPZTYPMDVWPMGS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.58, ALogP 2.29, HBA 7, HBD 2, PSA 116.13, QED 0.58
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2nnn[nH]2)s1)C(=O)NCC#N
InChIKey: BBRREBFQRGNSAL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.5, ALogP -0.26, HBA 9, HBD 3, PSA 170.59, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)NCC#N
InChIKey: SFFJPWKTPDBMSC-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-Phe-Val-Arg-pNA as substrate after 10 mins by spectrophotometric analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.56, ALogP 2.22, HBA 6, HBD 2, PSA 116.13, QED 0.59