lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human AURKB incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ODILEFUCNAPKNZ-ZCKFPKQYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 586.86, ALogP 9.5, HBA 3, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): CCO[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JJBKRWWJHLKUEK-DFHVBEEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TC-PTP (unknown origin) using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 484.77, ALogP 8.28, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1
InChIKey: IRESRZGWHFIUCK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.43, ALogP 3.55, HBA 4, HBD 1, PSA 75.43, QED 0.66
Compound (SMILES): CCN(Cc1cc(F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: UHFGFYZPQRRLAM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 409.46, ALogP 3.86, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCN(Cc1cc(Cl)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: CIRZXUJVLFDBMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 425.92, ALogP 4.37, HBA 4, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): CCN(Cc1cc(C)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: GSBHRDKZOLYTPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.5, ALogP 4.03, HBA 4, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CCN(Cc1cc(OC(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CC1
InChIKey: IFGGUTIIIHQUJY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 475.47, ALogP 4.62, HBA 5, HBD 1, PSA 84.66, QED 0.51
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccccc12)C(=O)C1CC1
InChIKey: XHSAFCKXDOCODN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.45, ALogP 4.29, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CCN(Cc1cc(F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)cc12)C(=O)C1CC1
InChIKey: SABLZOGPMBJMHI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.44, ALogP 5.31, HBA 3, HBD 1, PSA 62.54, QED 0.48
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C)nc12)C(=O)C1CC1
InChIKey: XWCKUAHJFCUAHJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.47, ALogP 4.87, HBA 4, HBD 1, PSA 75.43, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cn(CC(=O)O)c2ccc(C(F)(F)F)nc12)C(=O)C1CC1
InChIKey: STKYUESDCUPRRF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 513.44, ALogP 5.58, HBA 4, HBD 1, PSA 75.43, QED 0.42
Compound (SMILES): CCN(Cc1ccccc1-n1cc(CC(=O)O)c2ccc(C(F)(F)F)cc21)C(=O)C1CC1
InChIKey: VEOPLKSTFZYVCZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 444.45, ALogP 5.03, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc(C)nc12)C(=O)C1CC1
InChIKey: XRKFKTYUYAYRCD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 459.47, ALogP 4.71, HBA 4, HBD 1, PSA 74.91, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)c2ccc(C)nn12)C(=O)C1CC1
InChIKey: XHJTTWWAKRUTRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.47, ALogP 4.71, HBA 4, HBD 1, PSA 74.91, QED 0.56
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)C1CCC1
InChIKey: YGOHIZRIEJMYPG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 473.5, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.52
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)CC1CC1
InChIKey: ZSPPXRTTYIJKBN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 473.5, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.49
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)COC
InChIKey: XXVQENOPRYCWLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.46, ALogP 3.97, HBA 5, HBD 1, PSA 84.66, QED 0.55
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)Cc1ccccc1
InChIKey: MRPKRCZFAGKADW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.53, ALogP 5.57, HBA 4, HBD 1, PSA 75.43, QED 0.34
Compound (SMILES): CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc(C)nc21)C(=O)NCc1ccccc1
InChIKey: RIJSNVCZGMHFMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 524.54, ALogP 5.71, HBA 4, HBD 2, PSA 87.46, QED 0.31
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CC3CC3)C(=O)C3CC3)c2n1
InChIKey: XBYTUPOUJAVHQC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.51, ALogP 5.13, HBA 4, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): Cc1ccc2c(CC(=O)O)cn(-c3ccc(C(F)(F)F)cc3CN(CCOc3ccccc3)C(=O)C3CC3)c2n1
InChIKey: SENFTBLAQBTZNO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change preincubated for 10 mins with PGD2 addition measured after 4 mins by forward scatter and side scatter analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 551.57, ALogP 5.8, HBA 5, HBD 1, PSA 84.66, QED 0.27
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: RBQWHNOMXFEMIJ-PXLXIMEGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.64, ALogP 6.38, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: CONJDOYMPQAENJ-XNTDXEJSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 453.45, ALogP 5.11, HBA 6, HBD 1, PSA 83.6, QED 0.34
Compound (SMILES): N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1nnc(SCc2ccccc2)s1
InChIKey: LJBBYGCIPITLFX-KGENOOAVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus 2 NS2B/NS3 protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate preincubated for 30 mins before substrate addition by fluorescence assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 525.63, ALogP 6.52, HBA 7, HBD 1, PSA 83.6, QED 0.11
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-QIIDTADFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)NO)C=C[C@H]1OC(C)=O
InChIKey: AABRCNRVOVLRHF-MGRQHWMJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.31, ALogP -1.42, HBA 8, HBD 3, PSA 140.26, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-PKPIPKONSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)OC1
InChIKey: JKBFCQJZPNHHKY-ULUSZKPHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.25, ALogP -1.36, HBA 6, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1C=CC(NS(=O)(=O)NO)O[C@H]1C
InChIKey: AFDWFAFWWAVMNU-LSBSRIOGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 266.27, ALogP -0.97, HBA 6, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2ccccc2)cc1OC
InChIKey: ZWIARCNWRSBSQA-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.46, ALogP 4.92, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Cc2ccccc2)cc1OC
InChIKey: QOTNOKYETCFDOF-BKMJKUGQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.85, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2CNc2ccccc2)cc1OC
InChIKey: HYFMEZFPRQWKRG-NBGIEHNGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 4161 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.5, ALogP 5.15, HBA 4, HBD 1, PSA 39.72, QED 0.55
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccc2)cc1OC
InChIKey: ZGTPKHMMHHFISB-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.48, ALogP 4.68, HBA 4, HBD 1, PSA 56.79, QED 0.59
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)NC2CCCCC2)cc1OC
InChIKey: FPYXIXPTOISSGM-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 2994 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.53, ALogP 4.49, HBA 4, HBD 1, PSA 56.79, QED 0.7
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N(C)c2ccccc2)cc1OC
InChIKey: XJDXEKYHORPOOC-BKMJKUGQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 7535 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.51, ALogP 4.7, HBA 4, HBD 0, PSA 48, QED 0.53
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)N2CCCc3ccccc32)cc1OC
InChIKey: KNZRGDMEJAEMIQ-NEKDWFFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 443.54, ALogP 5.02, HBA 4, HBD 0, PSA 48, QED 0.51
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: GVDMITGOTSRFKD-YADARESESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): O=C(Nc1ccccn1)[C@@H]1C[C@@]1(COc1ccccc1)c1ccccc1
InChIKey: LAKQOAUEGYDUHQ-SIKLNZKXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 6841 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.41, ALogP 4.06, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): COc1ccc([C@]2(COc3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: QVPVVEXTVJPQSR-YADARESESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1
InChIKey: ZMDBQSBHZXOCQT-NZQKXSOJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 5538 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.44, ALogP 4.07, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COc1cccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)c1
InChIKey: OJGIYWMKIUEWTC-NZQKXSOJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.07, HBA 4, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): COCc1cc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)ccc1OC
InChIKey: BBTHHHMKVPOZQP-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 418.49, ALogP 4.21, HBA 5, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COCc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)cc1OC
InChIKey: MOZLNDFIHAJQOG-SQJMNOBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.49, ALogP 4.21, HBA 5, HBD 1, PSA 69.68, QED 0.56
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)cc1OC
InChIKey: LPGQBSBYTMECHF-GBXCKJPGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccncc2)cc1OC
InChIKey: YCOZYLUFJKRAHE-GBXCKJPGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.47, ALogP 4.07, HBA 5, HBD 1, PSA 69.68, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ncc(C)s2)cc1OC
InChIKey: KZDOYGPQRTYYQX-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 424.52, ALogP 4.44, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2nc(C)cs2)cc1OC
InChIKey: GDYUILPLFCCKDC-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.52, ALogP 4.44, HBA 6, HBD 1, PSA 69.68, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C)on2)cc1OC
InChIKey: CZQJZCHADYYLAF-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 408.45, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)c2nc3cc(F)ccc3[nH]2)cc1OC
InChIKey: DCXCEUKPSICRBJ-AFMDSPMNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.48, ALogP 4.94, HBA 5, HBD 1, PSA 73.44, QED 0.39
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C#N)ccn2)cc1OC
InChIKey: PNEYBVJGZWJPGF-NBGIEHNGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-Orexin A from human OX1R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1ccc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)cc2O)cc1
InChIKey: CRYPWBMJULHVDU-LZYBPNLTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.21, ALogP 2.55, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: UWQJQPAXOZOEIZ-FYJGNVAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.4, ALogP 3.15, HBA 4, HBD 1, PSA 85.41, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2csc3ccccc23)cc1
InChIKey: HXSMPZQAXPBWEL-RQZCQDPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 316.41, ALogP 3.3, HBA 4, HBD 1, PSA 72.52, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccccc2)c(F)c1
InChIKey: UWUQPEHKDIEMGT-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 278.31, ALogP 2.22, HBA 3, HBD 1, PSA 72.52, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccco2)c(F)c1
InChIKey: WLTROUQYCSKELQ-VGOFMYFVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 63.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.27, ALogP 1.82, HBA 4, HBD 1, PSA 85.66, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)c(F)c1
InChIKey: HYXTYLFQZVBGCI-LPYMAVHISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.41, ALogP 3.89, HBA 3, HBD 1, PSA 72.52, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIKey: OSECIGUYSNPJEB-XQNSMLJCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.47, ALogP 3.66, HBA 3, HBD 1, PSA 72.52, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(S(=O)(=O)[O-])o2)cc1.[Na+]
InChIKey: SJILIFVRDXQCPZ-NSPIFIKESA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-12 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 358.4, ALogP 0.84, HBA 6, HBD 2, PSA 140.03, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(Br)c2O)cc1
InChIKey: UNPDKBBKKGCSQS-VCHYOVAHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c(O)c1
InChIKey: OOTYLDJVEFMLQR-WOJGMQOQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.4, ALogP 1.71, HBA 5, HBD 2, PSA 101.98, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(Br)cc2O)cc1
InChIKey: JXQVNVYHWXDXMZ-VCHYOVAHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: UVZFOBCEUIAHRI-WOJGMQOQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 363.4, ALogP 1.91, HBA 6, HBD 1, PSA 124.89, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccccn3)cc2)cc1
InChIKey: DRFFMGXBCQAGLL-PXLXIMEGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 365.46, ALogP 3.06, HBA 4, HBD 1, PSA 85.41, QED 0.68
Compound (SMILES): CSc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: CDUTULXXNBYYJP-LDADJPATSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.47, ALogP 2.72, HBA 4, HBD 1, PSA 72.52, QED 0.65
Compound (SMILES): N#Cc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WQBXDDIKYFZVQH-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.38, ALogP 1.87, HBA 4, HBD 1, PSA 96.31, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c[nH]c3ccc(Br)cc23)cc1
InChIKey: ZLSVNLSWJCOVNE-KEBDBYFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.31, ALogP 3.24, HBA 3, HBD 2, PSA 88.31, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2c(F)c(F)cc(F)c2F)cc1
InChIKey: KAZYEEVJLLUSRB-ODCIPOBUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-2 after 15 mins by stopped-flow CO2 hydration method
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.33, ALogP 2.55, HBA 3, HBD 1, PSA 72.52, QED 0.51
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: HZIGMEIOTOUNJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Lineweaver-Burk analysis
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 460, ALogP 5.69, HBA 6, HBD 1, PSA 67.6, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCCCOc2cccc(OCc3cc(-c4ccc(Cl)s4)on3)c2NC(=O)C2CCN(C(C)C)CC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GNVQZTIXGHEXLF-NIURAOKHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 864.37, ALogP 5.56, HBA 17, HBD 1, PSA 200.49, QED 0.09
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: OSTBNMJDSAVEFJ-JFJWUYLVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Lineweaver-Burk analysis
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 696.22, ALogP 3.28, HBA 13, HBD 5, PSA 176.21, QED 0.16
Compound (SMILES): Nc1ccccc1OCc1cc(-c2ccc(Cl)s2)on1
InChIKey: HKWVWKUNUXQZFW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 306.77, ALogP 4.22, HBA 5, HBD 1, PSA 61.28, QED 0.73
Compound (SMILES): Nc1c(OCCCO)cccc1OCc1cc(-c2ccc(Cl)s2)on1
InChIKey: VDLIHPNLMSFXEE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor10a assessed as reduction in hydrolysis of chromogenic substrate S-2765 by Cheng-Prusoff equation analysis
Measurement: Ki = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 380.85, ALogP 3.98, HBA 7, HBD 2, PSA 90.74, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1
InChIKey: ZORWXMUNOJMUBY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 512.61, ALogP 4.8, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NCc5ccccc5)cc4)ncnc3c2)CC1
InChIKey: HMYRVBUHXWGRJY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 525.66, ALogP 4.71, HBA 7, HBD 3, PSA 94.65, QED 0.26
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1
InChIKey: TZBQXXNSSCAVKT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 510.64, ALogP 5.95, HBA 6, HBD 3, PSA 91.41, QED 0.23
Compound (SMILES): CC1CCCCN1CCCOc1ccc2c(Nc3ccc(NC(=O)NCc4ccccc4)cc3)ncnc2c1
InChIKey: RYSYVUSXNRKLCL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 524.67, ALogP 6.34, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): CC1CCN(CCCOc2ccc3c(Nc4ccc(NC(=O)NCc5ccccc5)cc4)ncnc3c2)CC1
InChIKey: YKPYZRLLGKAMJE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using STK substrate 2-biotin by HTRF-KinEASE-STK assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.67, ALogP 6.2, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-YRZWDFBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)[C@@H](CO)O1
InChIKey: YNOUTKZCIPELSY-QYRBDRAASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP -2.57, HBA 6, HBD 5, PSA 128.12, QED 0.27
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-ROLXFIACSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=S(=O)(NO)NC1C=C[C@@H](O)CO1
InChIKey: DBEVYDLFTVHBDS-CNZKWPKMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 210.21, ALogP -1.93, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): C[C@@H]1OC(NS(=O)(=O)NO)C=C[C@H]1O
InChIKey: CUGGUHCRMNAZLX-YRZWDFBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human full length CA2 by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.24, ALogP -1.54, HBA 5, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): O=C(NO)c1cccc(=O)n1O
InChIKey: CZVPFUHVAAJNNN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 170.12, ALogP -0.8, HBA 5, HBD 3, PSA 91.56, QED 0.29
Compound (SMILES): O=c1cc(O)cc(Cc2ccccc2)n1O
InChIKey: FFONDJMUEULHQI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 1.38, HBA 4, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): COc1cccc(Cc2cc(C)cc(=O)n2O)c1
InChIKey: DGGCEGKRLWMHDB-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.28, ALogP 1.99, HBA 4, HBD 1, PSA 51.46, QED 0.84
Compound (SMILES): Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
InChIKey: BJEQVSSLHUOXSE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.25, ALogP 1.69, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)cc1
InChIKey: LKSUGUXILJWMHK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): Cc1cc(Cc2ccc(-c3ccc(O)cc3)cc2)n(O)c(=O)c1
InChIKey: GCHAFEZMYHIDIH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.35, ALogP 3.36, HBA 4, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): COc1cccc(-c2ccc(Cc3cc(C)cc(=O)n3O)cc2)c1
InChIKey: HDSJLXOOGNLQBT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wild type human IDH1 expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 321.38, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.75
Compound (SMILES): NC(=O)c1cncc(Nc2ccc3ccccc3c2)c1
InChIKey: VSLHLMYYITZVDG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2ccc3ccccc3c2)c1
InChIKey: QMCVYXOQOQCULB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2ccc3ccccc3c2)c1
InChIKey: PNZKIFUFRJYJPC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): NC(=O)c1cncc(Nc2cccc3ccccc23)c1
InChIKey: CCBBNNPSDVJJJI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 263.3, ALogP 3.08, HBA 3, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3ccccc23)c1
InChIKey: MNIXNBSIJVWURX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 264.28, ALogP 3.13, HBA 3, HBD 1, PSA 65.21, QED 0.79
Compound (SMILES): NC(=O)c1cncc(Sc2cccc3ccccc23)c1
InChIKey: SANGKCYTAMNMIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 280.35, ALogP 3.48, HBA 3, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cc(Oc4cncc(C(N)=O)c4)ccc23)cc1[N+](=O)[O-]
InChIKey: LDYQOABQTMSMFB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of full length human SIRT2 expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 7-amino-4-methylcoumarin (AMC)-labeled peptide by fluorescence assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.43, ALogP 4.59, HBA 6, HBD 2, PSA 137.45, QED 0.33