lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)c1csc(/C=N/Nc2ncnc3sc(C(C)C(C)C)cc23)n1
InChIKey: MDKJRBHORJLFLZ-AERZKKPOSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected insect Sf9 cells assessed as inhibition of GST-tagged Rb phosphorylation after 30 mins in presence of [33P]-ATP
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 374.54, ALogP 4.37, HBA 8, HBD 2, PSA 89.08, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ccccn2)cc1
InChIKey: NHEJKBAEHHVXAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.93, ALogP 5.5, HBA 3, HBD 1, PSA 59.06, QED 0.63
Compound (SMILES): COc1ccnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: PLRSSYOLPWAVLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.96, ALogP 5.51, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): COc1cccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: LFXVESREINFVES-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.96, ALogP 5.51, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2O)cc1
InChIKey: QXSFCBSNNSYZFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.93, ALogP 5.21, HBA 4, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2N)cc1
InChIKey: AXNJHSMDLJEOOF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.95, ALogP 5.08, HBA 4, HBD 2, PSA 85.08, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2CO)cc1
InChIKey: BEIRCCYWJWRLDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.96, ALogP 4.99, HBA 4, HBD 2, PSA 79.29, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2CN)cc1
InChIKey: MFIUTQSPBKARBO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3163 nM (pChEMBL 5.5)
Descriptors: MW 429.97, ALogP 4.96, HBA 4, HBD 2, PSA 85.08, QED 0.6
Compound (SMILES): COCc1cccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: GADMAZQDWHQBKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.98, ALogP 5.65, HBA 4, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2c(O)ccc[n+]2[O-])cc1
InChIKey: YPVVQTPKJTWXIJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 432.93, ALogP 4.44, HBA 4, HBD 2, PSA 93.34, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccc(C(N)=O)c2O)cc1
InChIKey: GQYUIHOCVNCIDP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.96, ALogP 4.3, HBA 5, HBD 3, PSA 122.38, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccc(CO)c2O)cc1
InChIKey: UMSWZPJBWDOCDN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.96, ALogP 4.7, HBA 5, HBD 3, PSA 99.52, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccn2)cc1
InChIKey: RNVKRMMOXPZWOH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.92, ALogP 4.9, HBA 4, HBD 1, PSA 71.95, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncncc2N)cc1
InChIKey: OEKSYTIEVKORHD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2N)cc1
InChIKey: WKUZBDLDKOSYOV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nnccc2N)cc1
InChIKey: NPYXXORYEHHBOI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncncc2O)cc1
InChIKey: KVLNMSCYNVITSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.92, ALogP 4.6, HBA 5, HBD 2, PSA 92.18, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(N)ncc2O)cc1
InChIKey: KCTWQOOIUVUMFF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.93, ALogP 4.18, HBA 6, HBD 3, PSA 118.2, QED 0.57
Compound (SMILES): CNc1ncc(O)c(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QFDRLGQAXOIUHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.96, ALogP 4.64, HBA 6, HBD 3, PSA 104.21, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(NCCO)ncc2O)cc1
InChIKey: ODVSNAQMQCAWDJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 476.99, ALogP 4.01, HBA 7, HBD 4, PSA 124.44, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncnc(N)c2O)cc1
InChIKey: FRBFFLDWVHPQRO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.93, ALogP 4.18, HBA 6, HBD 3, PSA 118.2, QED 0.57
Compound (SMILES): CN(C)c1ncnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIKey: VTVMCXDMLDRMML-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.99, ALogP 4.67, HBA 6, HBD 2, PSA 95.42, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nncc(N3CCOCC3)c2N)cc1
InChIKey: NHIOMLRISKSZIR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.04, ALogP 4.31, HBA 7, HBD 2, PSA 110.44, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncnc(CO)c2O)cc1
InChIKey: FQXQNROKDODNHX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.94, ALogP 4.09, HBA 6, HBD 3, PSA 112.41, QED 0.54
Compound (SMILES): CCc1ncnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1O
InChIKey: AMDPYADVZKWBBY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 445.97, ALogP 5.16, HBA 5, HBD 2, PSA 92.18, QED 0.57
Compound (SMILES): CNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XERBKASFOWODGK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.96, ALogP 4.94, HBA 5, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): CCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WAMZSBDDHYCFLK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.99, ALogP 5.33, HBA 5, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1
InChIKey: ORXVVROJGFXMHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.99, ALogP 4.3, HBA 6, HBD 3, PSA 104.21, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCCO)cc1
InChIKey: VZAYCCQSBBRCFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 475.01, ALogP 4.69, HBA 6, HBD 3, PSA 104.21, QED 0.41
Compound (SMILES): CN(C)CCNc1nccnc1-c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XDNJCXIIRYKDPS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 488.06, ALogP 4.87, HBA 6, HBD 2, PSA 87.22, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCC(=O)O)cc1
InChIKey: IBEDSNAOJOARAY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 474.97, ALogP 4.39, HBA 6, HBD 3, PSA 121.28, QED 0.46
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(NCCO)n1
InChIKey: ZWTHIFFJRFHEFL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.01, ALogP 4.61, HBA 6, HBD 3, PSA 104.21, QED 0.46
Compound (SMILES): CNc1cnc(-c2cc(Cl)ccc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(NCCO)n1
InChIKey: SMNSGQULQADKFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 490.03, ALogP 4.34, HBA 7, HBD 4, PSA 116.24, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nc(Cl)cnc2NCCO)cc1
InChIKey: BASDMFKCAMMQKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of TECK-induced calcium mobilization incubated for 10 mins prior to TECK induction
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 495.43, ALogP 4.95, HBA 6, HBD 3, PSA 104.21, QED 0.43
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(N)=O)cc1
InChIKey: FLSYFGOXOUTERQ-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 371.46, ALogP 0.07, HBA 5, HBD 3, PSA 129.8, QED 0.54
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: IHBUAAQQJUSJBO-FQEVSTJZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 2.03, HBA 5, HBD 3, PSA 129.8, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: RVNMRMAJLWBJLW-HNNXBMFYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 0.95, HBA 5, HBD 3, PSA 146.87, QED 0.46
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: UBDNYGASSWMCNM-LMOVPXPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.56, ALogP 1.21, HBA 5, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RXQWBADNAFWGLS-NTISSMGPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.57, ALogP 0.34, HBA 5, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: XACMTSHCLDDRPZ-AWEZNQCLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 1.01, HBA 5, HBD 3, PSA 109.57, QED 0.52
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIKey: WFWQGQNDPZKGQW-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.58, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: QZXONQZSODVTLZ-HDDHONQVSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 551.3, ALogP -2.08, HBA 14, HBD 7, PSA 263.72, QED 0.11
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])CP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: QZXONQZSODVTLZ-QMTFSUPWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 551.3, ALogP -2.08, HBA 14, HBD 7, PSA 263.72, QED 0.11
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: YXRBWHBZDGOXSG-VRCWMGDTSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(S)OP(=O)([O-])OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21.N.N.N.N
InChIKey: YXRBWHBZDGOXSG-HXOKTEAESA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P29338
Assay: Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 553.28, ALogP -2.19, HBA 15, HBD 7, PSA 272.95, QED 0.1
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: RNIFVMRORLIQKP-YLSRMWDOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 695.86, ALogP 1.02, HBA 10, HBD 8, PSA 237.25, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: GZNCMJDXTIUUJQ-OYFMYTKGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 655.82, ALogP 0.76, HBA 9, HBD 8, PSA 237.25, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: RHVUALANAPWYEJ-NNPJTBSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 695.88, ALogP 1.68, HBA 9, HBD 8, PSA 237.25, QED 0.09
Compound (SMILES): CCC[C@H](NC(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: OOQLTRRICPBYAD-NNPJTBSKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) incubated for 80 mins using [H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2] substrate by HPLC method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 689.83, ALogP 0.96, HBA 9, HBD 8, PSA 237.25, QED 0.09
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4)c3)cc2s1
InChIKey: AMKJOZJHIFQMGK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human Smo expressed in human U2OS cells assessed as reduction in BODIPY-cyclopamine fluorescence signaling by competitive displacement assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 422.9, ALogP 5.22, HBA 5, HBD 2, PSA 83.98, QED 0.44
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4Cl)c3)cc2s1
InChIKey: WYIFAYGGONUSGQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 457.34, ALogP 5.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: FNHRFDMOXHKTPK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human Smo expressed in human U2OS cells assessed as reduction in BODIPY-cyclopamine fluorescence signaling by competitive displacement assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.34, ALogP 5.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIKey: NHFYIKULOXAKGA-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.34, ALogP 5.88, HBA 5, HBD 2, PSA 83.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4F)c3)cc2s1
InChIKey: VFZTVIBLFPNQFU-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.89, ALogP 5.36, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4cccc(F)c4)c3)cc2s1
InChIKey: GZUQPOFBGVLSQM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.89, ALogP 5.36, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: DRJZUAZDYUBLQP-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.89, ALogP 5.36, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(C)cc4)c3)cc2s1
InChIKey: YJSDITZISOKGAR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.92, ALogP 5.53, HBA 5, HBD 2, PSA 83.98, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)C4CC4)c3)cc2s1
InChIKey: PZSXBURWEWVKIR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.86, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)Cc4ccccc4)c3)cc2s1
InChIKey: VQQHHCLBHNOQRQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 436.92, ALogP 5.15, HBA 5, HBD 2, PSA 83.98, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NCc4ccccc4)c3)cc2s1
InChIKey: LMMYZDOSQIYPHS-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.91, ALogP 5.58, HBA 5, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(C#N)c4ccccc4)c3)cc2s1
InChIKey: RUGCYCMPTFYHPF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 433.92, ALogP 5.65, HBA 6, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccc3nc(NC4CC4)sc3c2)cnc1Cl)c1ccccc1
InChIKey: MABJHKMPCZXFBN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 420.93, ALogP 5.84, HBA 5, HBD 2, PSA 66.91, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccc3nc(NC4CC4)sc3c2)cnc1Cl)c1cccc(Cl)c1
InChIKey: IACDQKWPLBPDSV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.37, ALogP 6.49, HBA 5, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2ccc3nc(NCC4CC4)sc3c2)cnc1Cl)c1ccccc1
InChIKey: WTIQLXISMIJHAK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.95, ALogP 6.09, HBA 5, HBD 2, PSA 66.91, QED 0.36
Compound (SMILES): O=C(Nc1cc(-c2ccc3nc(NCC4CC4)sc3c2)cnc1Cl)c1cccc(Cl)c1
InChIKey: VSYXKTJYHCGIGG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse NIH/3T3 cells assessed as inhibition of SAG-induced hedgehog-mediated luminescence signaling by GRE-luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 469.4, ALogP 6.74, HBA 5, HBD 2, PSA 66.91, QED 0.31
Compound (SMILES): CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)nc3)cc2C1=O.Cl
InChIKey: XALDLFKGWQFHOV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using t-Boc-Val-Pro-Arg-MCA as substrate after 5 mins by fluorimetric analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 325.32, ALogP 1.43, HBA 6, HBD 1, PSA 102.59, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CIYFLYZJYHGCHM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.14, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: CNIWZQPSVDYFSY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.17, ALogP 5.44, HBA 10, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCNCC1
InChIKey: ZVTCEMYLHSLGPR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.12, ALogP 4.85, HBA 10, HBD 3, PSA 123.06, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: HNYALCYKOAVIJH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.15, ALogP 5.19, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCNCC1
InChIKey: RWXRJHMNOSYGQU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 574.15, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OCC2CC2)cc1C1CCN(C)CC1
InChIKey: JCMMWGRBWQRXDR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 588.18, ALogP 5.44, HBA 10, HBD 2, PSA 114.27, QED 0.32
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(CF)CF)cc1C1CCN(C)CC1
InChIKey: HPIMPDFBQNEJQL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 612.15, ALogP 5.34, HBA 10, HBD 2, PSA 114.27, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(F)(F)F)cc1C1CCN(C)CC1
InChIKey: IFGGCOSWGWXXLV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 602.08, ALogP 5.55, HBA 10, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(C(F)(F)F)cc1C1CCN(C)CC1
InChIKey: NRWIWXUOGYXDBH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 586.08, ALogP 5.67, HBA 9, HBD 2, PSA 105.04, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(C(C)C)cc1C1CCN(C)CC1
InChIKey: SFNAHBYPTVZWTD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 560.17, ALogP 5.77, HBA 9, HBD 2, PSA 105.04, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: KXAMYGHDZLCUNH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 560.12, ALogP 4.88, HBA 10, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: YAQXMGUVJWQEBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.11, ALogP 5.02, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(Cl)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: OTBFHRYKQAVIFQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 594.57, ALogP 5.54, HBA 10, HBD 2, PSA 114.27, QED 0.33
Compound (SMILES): CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: KXQIXTSQLBCSPL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 585.13, ALogP 4.75, HBA 11, HBD 2, PSA 138.06, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CNC1
InChIKey: RUCMNKAAZBJVHY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.09, ALogP 4.32, HBA 10, HBD 3, PSA 123.06, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CN(C)C1
InChIKey: KIACLBDTRHULJJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.11, ALogP 4.66, HBA 10, HBD 2, PSA 114.27, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNC1
InChIKey: NVAMBYHKVPLGDI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.11, ALogP 4.71, HBA 10, HBD 3, PSA 123.06, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)C1
InChIKey: DZVODHNZQRKXON-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 562.14, ALogP 5.05, HBA 10, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C(C)C)CC1
InChIKey: RODOTKQMQCAMDP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.21, ALogP 5.97, HBA 10, HBD 2, PSA 114.27, QED 0.29
Compound (SMILES): COCCc1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: YZSXPTODDQNZFK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 535.07, ALogP 4.57, HBA 10, HBD 2, PSA 120.26, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1COC1
InChIKey: TXMUSTLJVOEJMY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.05, ALogP 4.5, HBA 10, HBD 2, PSA 120.26, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1CCN(C)C
InChIKey: ULBKRVUCPLAGRX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 548.11, ALogP 4.49, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C(=O)C(C)C
InChIKey: QVPNCVHAYLGQMS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 547.08, ALogP 5.22, HBA 10, HBD 2, PSA 128.1, QED 0.33
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1S(C)(=O)=O
InChIKey: HLAOWAJZFVQPIU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.08, ALogP 3.79, HBA 11, HBD 2, PSA 145.17, QED 0.4
Compound (SMILES): CCNC(=O)c1cc(OC2CC2)c(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: UGQFQDKDVCYJFV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 548.07, ALogP 4.13, HBA 10, HBD 3, PSA 140.13, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCCN(C)C1
InChIKey: ZMHAGOARORDFHR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK substrate-biotin incubated for 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 574.15, ALogP 5.19, HBA 10, HBD 2, PSA 114.27, QED 0.36
Compound (SMILES): CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCc1nn[nH]n1)C(=O)C2
InChIKey: FOCZOWVAISYOAB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 388.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 534.02, ALogP 5.22, HBA 7, HBD 1, PSA 102.46, QED 0.31
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1
InChIKey: WFSJVHLKSNYJNJ-KUFXBUICSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 90180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 479.02, ALogP 6.27, HBA 4, HBD 0, PSA 42.01, QED 0.4
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5Cl)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: VSAIRVCHLGIPAP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.98, ALogP 3.96, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5F)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: OPZVIMZOOQSEBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.53, ALogP 3.45, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(cc5C)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: VWEJDPREEVXNAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.57, ALogP 3.62, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5cc(C)c6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
InChIKey: UAHOKMYVVUXBQX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.57, ALogP 3.62, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: FBCAMKKSSNNCKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.59, ALogP 3.92, HBA 8, HBD 2, PSA 107.49, QED 0.48
Compound (SMILES): CCc1c(CNC23CCC(CCc4c(F)cnc5ccc(OC)nc45)(CC2)OC3)nc2c(c1C)OCC(=O)N2
InChIKey: JCEAARQXPIVTFY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 535.62, ALogP 4.18, HBA 8, HBD 2, PSA 107.49, QED 0.44
Compound (SMILES): COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5C(C)C)OCC(=O)N6)(CC3)CO4)c2n1
InChIKey: RXGAXXKHFJIDPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 549.65, ALogP 4.74, HBA 8, HBD 2, PSA 107.49, QED 0.42