lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JFOZKMSJYSPYLN-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.49, ALogP 4.77, HBA 6, HBD 2, PSA 133.99, QED 0.31
Compound (SMILES): CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1Cl
InChIKey: GMUWOYDXNLWCCN-NRFANRHFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)ccc1Cl
InChIKey: SKOPXHFNQHFUFJ-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)c(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CUSLWNBCMONUNY-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 649.94, ALogP 5.42, HBA 6, HBD 2, PSA 133.99, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: JBBDDNUWYXTKTL-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 633.48, ALogP 4.91, HBA 6, HBD 2, PSA 133.99, QED 0.3
Compound (SMILES): CS(=O)(=O)c1cncc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: VNBHPAJREIIVSS-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 616.48, ALogP 4.16, HBA 7, HBD 2, PSA 146.88, QED 0.31
Compound (SMILES): C[S+]([O-])c1cncc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: CMVMPRRSIRJGRR-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 600.48, ALogP 4.5, HBA 6, HBD 2, PSA 135.8, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HXFLTJZCIRRAHJ-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 629.52, ALogP 5.16, HBA 6, HBD 2, PSA 133.99, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: VOALVXSOIZPBFI-JZWVFAODSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.61, ALogP 3.61, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: YVVYDXSFDQXZJS-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: QNARTEMYCRFHBN-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.63, ALogP 3.21, HBA 6, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4CCC4)c3)[C@@H]2O)c1
InChIKey: SFTUXQRUOWDWQS-BLFHIAQRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.67, ALogP 3.74, HBA 6, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4COC4)c3)[C@@H]2O)c1
InChIKey: SDEDNCZAWZKEDI-MOADCYBESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.64, ALogP 2.59, HBA 7, HBD 3, PSA 110.88, QED 0.5
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1
InChIKey: ULUXWXNJGWECOH-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.58, ALogP 2.52, HBA 6, HBD 4, PSA 112.65, QED 0.41
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCF)c3)[C@@H]2O)c1
InChIKey: CZVMWVSTYZAQPV-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 496.62, ALogP 3.16, HBA 6, HBD 3, PSA 101.65, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)F)c3)[C@@H]2O)c1
InChIKey: OKTQFOQHXKETNN-YQOVMPOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.61, ALogP 3.46, HBA 6, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: YRHFGCZZOFVMRB-MONBJTKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 532.6, ALogP 3.75, HBA 6, HBD 3, PSA 101.65, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OCCC(F)(F)F)c3)[C@@H]2O)c1
InChIKey: HCNAIANLPZIMKT-ZHRMCQFGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.34
Compound (SMILES): CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: XUPJXTGHHHIDNH-WVBUVRCRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 600.6, ALogP 4.68, HBA 6, HBD 3, PSA 101.65, QED 0.32
Compound (SMILES): COCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: OWRCJHJKEDPHJO-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 2.84, HBA 7, HBD 3, PSA 110.88, QED 0.35
Compound (SMILES): CC(C)Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N
InChIKey: MJSZIFUBLNLANV-WPWBMXPQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 492.66, ALogP 3.6, HBA 6, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): C[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: ULGBCGLZQYCGRH-SPCUFACSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 546.63, ALogP 4.14, HBA 6, HBD 3, PSA 101.65, QED 0.36
Compound (SMILES): CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-NJONLQHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): CCOC[C@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-VWMGCSKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OJCPUZZPOIXSSB-YIOTYYGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.65, ALogP 3.77, HBA 7, HBD 3, PSA 110.88, QED 0.31
Compound (SMILES): COCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UFTQHVSGRKPXMV-VVSUHNQASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 620.71, ALogP 3.78, HBA 8, HBD 3, PSA 120.11, QED 0.19
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](N)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: RPVMIXUYCQNVRD-FDOIEUKUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.36, ALogP 1.56, HBA 6, HBD 3, PSA 115.64, QED 0.47
Compound (SMILES): CC(C)(C)O[C@H]1C[C@@H]1CN[C@H]1CS(=O)(=O)C[C@@H](Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)[C@@H]1O
InChIKey: RNURIPCMDOBQGW-LBMFQQPPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.56, ALogP 3.39, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): CC(C)(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: BXBKECSXPXOHQB-IBZMOEQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 601.58, ALogP 4.08, HBA 7, HBD 3, PSA 114.54, QED 0.32
Compound (SMILES): CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: IWBWMEKXFWHGKV-YWMUFLPLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.57, ALogP 3.61, HBA 7, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: RUMOYGYSWPCFLL-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 616.6, ALogP 3.66, HBA 7, HBD 4, PSA 121.88, QED 0.25
Compound (SMILES): CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIKey: OZOLBCYZUXLXMZ-WVBUVRCRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.58, ALogP 4.15, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: OCEZDSXYNMWVGV-AZOIQLNYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 628.49, ALogP 4.28, HBA 7, HBD 3, PSA 110.88, QED 0.3
Compound (SMILES): CC(C)(C)Cn1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)cn1
InChIKey: AZZAPLDRNFVCMT-SYNHAJSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 604.59, ALogP 3.63, HBA 8, HBD 3, PSA 119.47, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIKey: JMAIWRCWOGUIRQ-VOWSPCBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 605.57, ALogP 3.96, HBA 8, HBD 3, PSA 127.68, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: PCQNZFBQEIJLCN-ZEQRLZLVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 532.79, ALogP 4.5, HBA 8, HBD 3, PSA 127.95, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: SYGMCNJPAMYJBB-ZEQRLZLVSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 546.77, ALogP 3.9, HBA 8, HBD 3, PSA 131.03, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCC)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: VKWDSGODDRRWIN-DQEYMECFSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 574.83, ALogP 4.68, HBA 8, HBD 3, PSA 131.03, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: OCSAMTRBFHLEMP-VMPREFPWSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK293 cells assessed as NFkappaB translocation after 12 hrs by secretory alkaline phosphatase reporter gene assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 630.93, ALogP 6.24, HBA 8, HBD 3, PSA 131.03, QED 0.06
Compound (SMILES): COc1cc(N2CCC(CC(=O)N3CCN(C)CC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: ZBPLIYROBQPFCH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.74, ALogP 4.23, HBA 9, HBD 3, PSA 114.54, QED 0.37
Compound (SMILES): CCN(CC)CC1CCN(c2ccc(Nc3nc(NC4CCCCC4)c4nc[nH]c4n3)c(OC)c2)CC1
InChIKey: NBRIVFGOERIQOU-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.7, ALogP 5.41, HBA 8, HBD 3, PSA 94.23, QED 0.34
Compound (SMILES): COc1cc(N2CCC(CC(=O)N3CCC(N(C)C)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: GLEMLZUFCSHGAE-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.76, ALogP 4.62, HBA 9, HBD 3, PSA 114.54, QED 0.34
Compound (SMILES): COc1cc(N2CCC(CC(=O)N3CCCC3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: VLNLMCUDDYHMLI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 532.69, ALogP 5.08, HBA 8, HBD 3, PSA 111.3, QED 0.37
Compound (SMILES): COc1cc(N2CCC(C(=O)N3CC(O)C3)CC2)ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1
InChIKey: VIZAXBQDFZLIQO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.64, ALogP 3.27, HBA 9, HBD 4, PSA 131.53, QED 0.37
Compound (SMILES): CC(=O)c1c(O)c2ccccc2oc1=O
InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 453.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): CCOC(=O)C(C(=O)OCC)=C(C)c1c(O)c2ccccc2oc1=O
InChIKey: ILCHEKJAYXKRSZ-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKORC1
Measurement: Ki = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 346.34, ALogP 2.4, HBA 7, HBD 1, PSA 103.04, QED 0.29
Compound (SMILES): O=c1oc2ccccc2c(O)c1-c1csc(Nc2ccc(S(=O)(=O)O)cc2)n1
InChIKey: QJEKPQNZLDWJKV-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKORC1
Measurement: Ki = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.44, ALogP 3.61, HBA 8, HBD 3, PSA 129.73, QED 0.34
Compound (SMILES): Cc1cccc(Nc2nc(-c3c(O)c4ccccc4oc3=O)cs2)c1
InChIKey: GJUDUCDHTQRENV-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKORC1
Measurement: Ki = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 350.4, ALogP 4.67, HBA 6, HBD 2, PSA 75.36, QED 0.53
Compound (SMILES): O=c1oc2ccccc2c(O)c1-c1csc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: XZAVSRMRDSNEFT-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB6
Assay: Inhibition of VKORC1
Measurement: Ki = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.37, ALogP 4.27, HBA 8, HBD 2, PSA 118.5, QED 0.31
Compound (SMILES): O=C(O)Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1
InChIKey: YQTMYRNBXJDYDN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Competitive inhibition of GST fused human CK2alpha expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.46, ALogP 3.59, HBA 7, HBD 2, PSA 97.86, QED 0.51
Compound (SMILES): O=C(O)Cn1c(SCCCOc2ccccc2)nc2ccccc21
InChIKey: XBAHZTOSDNRJLS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): O=C(O)Cn1c(SCCCCOc2ccccc2)nc2ccccc21
InChIKey: YEIYZSIUMBJOCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.45, ALogP 4.07, HBA 5, HBD 1, PSA 64.35, QED 0.46
Compound (SMILES): O=C(O)Cn1c(SCCCc2ccccc2)nc2ccccc21
InChIKey: PGTNKDHXJZKIAZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 326.42, ALogP 3.85, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): O=C(O)Cn1c(SCCCNc2ccccc2)nc2ccccc21
InChIKey: RWIRIBOKVRVPTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 341.44, ALogP 3.72, HBA 5, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): O=C(O)Cn1c(SCCNc2ccccc2)nc2ccccc21
InChIKey: BKLGDMBCCHNPSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 327.41, ALogP 3.33, HBA 5, HBD 2, PSA 67.15, QED 0.51
Compound (SMILES): CCCCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: YZNJNAFGIIKDOM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 292.4, ALogP 3.79, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): CCCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: SCRTXMQYWIWMKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 278.38, ALogP 3.4, HBA 4, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: MPVWBSXUPRXRNF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.35, ALogP 3.01, HBA 4, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): CCOC(=O)CCSc1nc2ccccc2n1CC(=O)O
InChIKey: FNPDZVOGUDMIEU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 308.36, ALogP 2.17, HBA 6, HBD 1, PSA 81.42, QED 0.62
Compound (SMILES): CCOC(=O)CCCSc1nc2ccccc2n1CC(=O)O
InChIKey: WRMKKUVLBLCLPQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 322.39, ALogP 2.56, HBA 6, HBD 1, PSA 81.42, QED 0.46
Compound (SMILES): CCOC(=O)CCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: IGQUCYGKQRGXDE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.41, ALogP 2.95, HBA 6, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): CCOC(=O)CCCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: COBQZMCHQAPGSO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 350.44, ALogP 3.34, HBA 6, HBD 1, PSA 81.42, QED 0.4
Compound (SMILES): CCNC(=O)CCCCSc1nc2ccccc2n1CC(=O)O
InChIKey: HTCMEPFGTYBZCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 2.52, HBA 5, HBD 2, PSA 84.22, QED 0.54
Compound (SMILES): O=C(O)Cn1c(SCc2ccc(Cl)cc2)nc2ccccc21
InChIKey: BBVWWGFWXDRCJF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.81, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): O=C(O)Cn1c(SCc2cccc(Cl)c2)nc2ccccc21
InChIKey: FAJAZPBBKJJBJR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 332.81, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): O=C(O)Cn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: RIIALAGYTRAIGJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.81, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): COc1ccc(CSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: FPFDFFGFXVQCGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.39, ALogP 3.42, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): COc1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: ZKLBJSAPLSIZIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.39, ALogP 3.42, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): COc1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: ISDFQOMNBUYLCU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.39, ALogP 3.42, HBA 5, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): Cc1ccc(CSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: PQHCWSCRNJBPEZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.39, ALogP 3.72, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Cc1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: BBLBVEULUZFLGY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 312.39, ALogP 3.72, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): Cc1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: AFOPLMGCZZFTDN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 312.39, ALogP 3.72, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): O=C(O)Cn1c(SCc2ccc(Br)cc2)nc2ccccc21
InChIKey: VKZMILAGNPLFMV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.26, ALogP 4.18, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): O=C(O)Cn1c(SCc2cccc(Br)c2)nc2ccccc21
InChIKey: NXXSQMKZILJIRG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 377.26, ALogP 4.18, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): O=C(O)Cn1c(SCc2ccccc2Br)nc2ccccc21
InChIKey: MCCAKIQLOZTVJW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.26, ALogP 4.18, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: RISALFABCLJCIP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 356.4, ALogP 3.2, HBA 6, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: JZPXXVDHWDDNJV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.4, ALogP 3.2, HBA 6, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: ANSPVIFHKVYHGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.4, ALogP 3.2, HBA 6, HBD 1, PSA 81.42, QED 0.54
Compound (SMILES): O=C(O)Cn1c(SCc2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIKey: PNEIONPKGKJMIB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.26, ALogP 4.72, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): O=C(O)Cn1c(SCc2cc(Cl)ccc2Cl)nc2ccccc21
InChIKey: BVDPPJZYHPMSIR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 367.26, ALogP 4.72, HBA 4, HBD 1, PSA 55.12, QED 0.66
Compound (SMILES): COc1ccc(C)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: XXCQZOLANCDLPA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 342.42, ALogP 3.73, HBA 5, HBD 1, PSA 64.35, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: FYKOXCPKWFGHSN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.84, ALogP 4.08, HBA 5, HBD 1, PSA 64.35, QED 0.67
Compound (SMILES): COc1ccc(OC)c(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: CLFNNVXSAZOXIZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.42, ALogP 3.43, HBA 6, HBD 1, PSA 73.58, QED 0.65
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: RPGPNPQJGLKDDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.43, ALogP 3.21, HBA 7, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): COC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1Br
InChIKey: APXYZEWWJGCRTL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.3, ALogP 3.96, HBA 6, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): COC(=O)c1cc(CSc2nc3ccccc3n2CC(=O)O)ccc1Br
InChIKey: GDGZBDPBQDXPRV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.3, ALogP 3.96, HBA 6, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): COC(=O)c1cc(Br)cc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: VAVUTVAHSWXDLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 435.3, ALogP 3.96, HBA 6, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): COC(=O)c1ccc(Br)c(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: KNYPSTYRNRZYFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.3, ALogP 3.96, HBA 6, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): COc1ccc(C(=O)OC(C)C)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: OOTPNUFLNSLWLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.48, ALogP 3.99, HBA 7, HBD 1, PSA 90.65, QED 0.44
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TP receptor by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): CC(=O)c1cccc(CSc2nc3ccccc3n2CC(=O)O)c1
InChIKey: WXQRGLAQJHWPBU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 340.4, ALogP 3.62, HBA 5, HBD 1, PSA 72.19, QED 0.55
Compound (SMILES): COc1ccc(C(C)O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: ZHAJGDSYQBSPFF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 372.45, ALogP 3.48, HBA 6, HBD 2, PSA 84.58, QED 0.62
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2c(F)cccc2n1CC(=O)O
InChIKey: CUNBAWSLGFAXEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TP receptor by FLIPR assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccc(F)cc2n1CC(=O)O
InChIKey: FIQAQEPQHPAJJF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)O
InChIKey: RHDWLMRVAOZBLN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.43, ALogP 3.53, HBA 8, HBD 1, PSA 124.56, QED 0.26
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIKey: UZHHHQVJSCYPJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.43, ALogP 4.64, HBA 6, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIKey: YWBPYANLXRRKTL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.52, ALogP 3.03, HBA 8, HBD 1, PSA 115.56, QED 0.41
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C(C)=O)ccc2n1CC(=O)O
InChIKey: DDQVZDDZGLJACJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 412.47, ALogP 3.83, HBA 7, HBD 1, PSA 98.49, QED 0.44
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C=O)ccc2n1CC(=O)O
InChIKey: YVVRSTULGBBSJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.44, ALogP 3.44, HBA 7, HBD 1, PSA 98.49, QED 0.35
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: RZHWTUBXTAZZEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 1, PSA 81.42, QED 0.45
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: UZHJIJAZDSBJPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 416.47, ALogP 4.54, HBA 6, HBD 1, PSA 81.42, QED 0.41
Compound (SMILES): CCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: VARJKIVVSDZDKA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 430.5, ALogP 4.93, HBA 6, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: IIXKAEWEDOHWGG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.49, ALogP 4.79, HBA 6, HBD 1, PSA 81.42, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: ZPIPOINWYAQODQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.46, ALogP 3.31, HBA 6, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: IJIRWDLJGHVIOL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.53, ALogP 4.49, HBA 6, HBD 2, PSA 93.45, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: IUAINRSWZGMCFV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.52, ALogP 4.04, HBA 6, HBD 1, PSA 84.66, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: GNSJEAKEIUXEQQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 507.59, ALogP 5.22, HBA 6, HBD 1, PSA 84.66, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: CSBBYBLSMFXROG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in HEK293 cells assessed as inhibition of PGD2-induced calcium flux by FLIPR assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 459.5, ALogP 3.03, HBA 7, HBD 1, PSA 93.89, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): O=C(O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[nH]n3)c2)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: RFUQWTUPGXAUIY-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 661.68, ALogP 3.08, HBA 9, HBD 5, PSA 199.73, QED 0.14
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cccc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: OIXHVUKCOBIRBZ-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 617.67, ALogP 3.38, HBA 8, HBD 4, PSA 162.43, QED 0.19
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Br)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: SHUVKUURHFEQAT-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 696.56, ALogP 4.14, HBA 8, HBD 4, PSA 162.43, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)c1
InChIKey: BFRBPDBTKNNZKS-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 743.56, ALogP 3.98, HBA 8, HBD 4, PSA 162.43, QED 0.16