lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc4ccccc4c3)cc2CO)cc1
InChIKey: NQJIPJCUNGQYHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccccc2)c1
InChIKey: QYFQLUSDWRLUEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1cccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)c1
InChIKey: AUOCTKBTMUGTFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3cccc(S(N)(=O)=O)c3)ccc2c1
InChIKey: OSHNLQSWTVHXJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SIRBZAXVIYKVEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 343.41, ALogP 1.99, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
InChIKey: GLKLAUDPKPNXRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.28, ALogP 2.44, HBA 5, HBD 2, PSA 98.21, QED 0.69
Compound (SMILES): N#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: FFMSHTGPYOSHOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.39, ALogP 1.55, HBA 6, HBD 2, PSA 122, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MBMHDQJMJMNGPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1cccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: HVGGEKFTJATLPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(CO)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VDOFVKYFXMZLJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.41, ALogP 1.69, HBA 6, HBD 2, PSA 107.44, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccc3ccccc23)cc1
InChIKey: KSOJBPIIYODYPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3ccccc3c2)cc1
InChIKey: BPHGLAHPWFKRAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.44, ALogP 2.83, HBA 5, HBD 2, PSA 98.21, QED 0.57
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: AFNXGCOXGDSWNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.47, ALogP 2.84, HBA 6, HBD 2, PSA 107.44, QED 0.53
Compound (SMILES): COc1ccc2cc(-c3cc(CO)nn3-c3ccc(S(N)(=O)=O)cc3)ccc2c1Br
InChIKey: MKMZIUBBZPCKAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 488.36, ALogP 3.6, HBA 6, HBD 2, PSA 107.44, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CGSMNSXGIIUVMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 405.48, ALogP 3.35, HBA 5, HBD 2, PSA 98.21, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: LKRHCZWLLVRMSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.5, ALogP 3.99, HBA 5, HBD 2, PSA 98.21, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO)c(-c3ccccc3)n2)cc1
InChIKey: XWVDFYMCQBYNTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CCO)cc2-c2ccccc2)cc1
InChIKey: YAWVSOOWMFJKGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 343.41, ALogP 1.72, HBA 5, HBD 2, PSA 98.21, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2cccnc2)cc1
InChIKey: OXDZTUCLLJDORR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 330.37, ALogP 1.07, HBA 6, HBD 2, PSA 111.1, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccccc2)cc1
InChIKey: FTOOYJLGHAFKNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 329.38, ALogP 1.68, HBA 5, HBD 2, PSA 98.21, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1nc(CN3CCC(CCCC4CCNCC4)CC3)[nH]c21
InChIKey: ZFDFKCHZSOIMMB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of TERT activity in human H1299 cells homogenates incubated for 5 mins by TRAP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.62, ALogP 4.72, HBA 5, HBD 2, PSA 78.09, QED 0.43
Compound (SMILES): CN1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1
InChIKey: FMYMGQTUHIDMGD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of TERT activity in human H1299 cells homogenates incubated for 5 mins by TRAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 2.09, HBA 5, HBD 1, PSA 69.3, QED 0.59
Compound (SMILES): CCN1CCN(Cc2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)CC1
InChIKey: BTIGITGJYWNZHY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of TERT activity in human H1299 cells homogenates incubated for 5 mins by TRAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 2.48, HBA 5, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): C[C@H]1c2[nH]c3cccc(Br)c3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: QMIKKZAFPYDZMD-WRWORJQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 364.27, ALogP 2.98, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): C[C@H]1c2[nH]c3ccc(Br)cc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: VRISHWQRRVQFGV-JVXZTZIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 364.27, ALogP 2.98, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): C[C@H]1c2[nH]c3cc(Br)ccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: ZTFVNGCFRBPMEU-JVXZTZIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 364.27, ALogP 2.98, HBA 2, HBD 1, PSA 39.34, QED 0.73
Compound (SMILES): C[C@H]1c2[nH]c3cccc(Cl)c3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: DVIDNAANUDZIEB-WRWORJQWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 319.82, ALogP 2.87, HBA 2, HBD 1, PSA 39.34, QED 0.76
Compound (SMILES): C[C@H]1c2[nH]c3cc(Cl)ccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: JYLLHTMAAUPVJU-JVXZTZIISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 319.82, ALogP 2.87, HBA 2, HBD 1, PSA 39.34, QED 0.76
Compound (SMILES): C[C@H]1c2[nH]c3cccc(-c4ccccc4)c3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: MLTOODGBWXCGKX-YVEFUNNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 361.47, ALogP 3.88, HBA 2, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C[C@H]1c2[nH]c3ccc(-c4ccccc4)cc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: YJQHHOSEFXSHJY-KPZWWZAWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.47, ALogP 3.88, HBA 2, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C[C@H]1c2[nH]c3cc(-c4ccccc4)ccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: QZNTWERQBYPCDW-KPZWWZAWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 361.47, ALogP 3.88, HBA 2, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C[C@H]1c2[nH]c3c(-c4ccccc4)cccc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: HQOSONRGMDOOLC-YVEFUNNKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 361.47, ALogP 3.88, HBA 2, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): C[C@H]1c2[nH]c3ccc4ccccc4c3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: ZEFFVAUZPBWHGD-ZUZCIYMTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 335.43, ALogP 3.37, HBA 2, HBD 1, PSA 39.34, QED 0.64
Compound (SMILES): C[C@H]1c2[nH]c3cc4ccccc4cc3c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: UAQYXVNBHYBDNM-MGPLVRAMSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 335.43, ALogP 3.37, HBA 2, HBD 1, PSA 39.34, QED 0.64
Compound (SMILES): C[C@H]1c2[nH]c3c(ccc4ccccc43)c2C[C@@H]2C(=O)N(C)C(=S)N21
InChIKey: KWKVNXKHLYZUHQ-ZUZCIYMTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO assessed as inhibition of indoleamine 2,3-dioxygenase to kynurenine conversion after 60 mins by HPLC analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 335.43, ALogP 3.37, HBA 2, HBD 1, PSA 39.34, QED 0.64
Compound (SMILES): O=C(CC12CC3CC(CC(CO)(C3)C1)C2)NO
InChIKey: NIJPWIKNIZXBGW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 239.31, ALogP 1.46, HBA 3, HBD 3, PSA 69.56, QED 0.52
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccccc1)(C3)C2)NO
InChIKey: LOOCMEANYXITRW-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 285.39, ALogP 3.42, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc4ccccc4c1)(C3)C2)NO
InChIKey: CKYMCMRHLJSWQP-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.45, ALogP 4.57, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc4c(c1)CCCC4)(C3)C2)NO
InChIKey: WTWCSSPPNBQALH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.48, ALogP 4.3, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cc1ccc(C23CC4CC(CC(CC(=O)NO)(C4)C2)C3)cc1
InChIKey: GKOJBLHCGZKDNO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 299.41, ALogP 3.73, HBA 2, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): COc1ccc(C23CC4CC(CC(CC(=O)NO)(C4)C2)C3)cc1
InChIKey: PAOMPJTZWNBUGT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.41, ALogP 3.43, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(Cl)cc1)(C3)C2)NO
InChIKey: ONPVMOALGKWBBR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.83, ALogP 4.07, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2)NO
InChIKey: OODXONPFVQGFEJ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.28, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2)NO
InChIKey: IXLWJPCOAMGLEB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.38, ALogP 3.33, HBA 4, HBD 2, PSA 92.47, QED 0.5
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2)NO
InChIKey: FKKNUDQXXSMJHE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.38, ALogP 3.24, HBA 6, HBD 2, PSA 135.61, QED 0.46
Compound (SMILES): O=C(CC12CC3CC(C1)CC(c1ccc(-c4ccccc4)cc1)(C3)C2)NO
InChIKey: UYRAOYCLFKFZJH-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.49, ALogP 5.09, HBA 2, HBD 2, PSA 49.33, QED 0.59
Compound (SMILES): O=C(C[C@@H](CCO)c1ccc(Cl)cc1Cl)NO
InChIKey: WWKGAIHIFOJBCT-SSDOTTSWSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 278.14, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIKey: FQNDUWGCAVNCOX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 610.8, ALogP 5.48, HBA 6, HBD 5, PSA 129.61, QED 0.06
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NO
InChIKey: JKZCKUGJZBWOQO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 209.29, ALogP 2.1, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): O=C(CC12CC3CC(CC(O)(C3)C1)C2)NO
InChIKey: HMGFQTYXWVXTET-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 225.29, ALogP 1.21, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): COC12CC3CC(CC(CC(=O)NO)(C3)C1)C2
InChIKey: RVQDNISLCBAWRT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.31, ALogP 1.87, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): CC(=O)OC12CC3CC(CC(CC(=O)NO)(C3)C1)C2
InChIKey: XLTKJEDCQYCZPC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 267.32, ALogP 1.78, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C(CC12CC3CC(CC(F)(C3)C1)C2)NO
InChIKey: NNJCACMKWINPTM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 227.28, ALogP 2.19, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): O=C(CC12CC3CC(CC(Cl)(C3)C1)C2)NO
InChIKey: XCEXDHZVHYDBFQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.73, ALogP 2.46, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NO
InChIKey: FUICZVPFTXZJDV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 288.18, ALogP 2.62, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)NCCC(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1C(N)=O
InChIKey: CRCMZQXNUBIPBC-RXRRLZEHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexpressing betaAPPNL and NotchdeltaE assessed as Abeta42 secretion by ELISA
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 1352.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC(CO)CC1
InChIKey: WBACUVOSWHRDHQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.74, ALogP 2.58, HBA 2, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCC4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)c(NC3CCCCC3)n2c1
InChIKey: FMNRVMDQAIHBQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 1467 nM (pChEMBL 5.829999923706055)
Descriptors: MW 572.15, ALogP 8.03, HBA 5, HBD 2, PSA 70.9, QED 0.24
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCC4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)cc3)c(NC(C)C)n2c1
InChIKey: GFELBPBQLAXXRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli after 15 mins by HPLC analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 532.09, ALogP 7.11, HBA 5, HBD 2, PSA 70.9, QED 0.27
Compound (SMILES): COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: NYAPVWGUAUDHRY-KUCLMONLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using H3(1 to 21)K9 after 60 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.55, ALogP 0.02, HBA 11, HBD 6, PSA 167.53, QED 0.25
Compound (SMILES): COc1cc2nc(NCC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: GQANSXDPJNTWLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 615.73, ALogP 5.52, HBA 10, HBD 2, PSA 131.98, QED 0.33
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N3CCC4CCC(C3)N4Cc3ccccc3)c2cc1OC
InChIKey: KODPGXXJIKNGCP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.72, ALogP 5.04, HBA 9, HBD 1, PSA 96.89, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCC4CCC(C3)N4Cc3ccccc3)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: MEJZLMLSAGYUBR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.72, ALogP 5.04, HBA 9, HBD 1, PSA 96.89, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCC4CCC(C3)N4Cc3ccccc3)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: APOZVOAEAUGHRO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.71, ALogP 5.18, HBA 9, HBD 1, PSA 96.89, QED 0.3
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(N3CCC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
InChIKey: OLDOACNQKIEVCU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.71, ALogP 4.77, HBA 10, HBD 1, PSA 123.19, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: AVZUGDCGZCTJAU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.71, ALogP 4.77, HBA 10, HBD 1, PSA 123.19, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: WSXKNGYNBXFWOB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 601.7, ALogP 4.91, HBA 10, HBD 1, PSA 123.19, QED 0.42
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: PMNRPLNHHUMDRO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.66, ALogP 4.57, HBA 10, HBD 1, PSA 129.18, QED 0.44
Compound (SMILES): COc1cc2nc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: QYOSKYNGFOIKLO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.66, ALogP 4.57, HBA 10, HBD 1, PSA 129.18, QED 0.44
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: KMDWWNIUJYBSDB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.68, ALogP 4.82, HBA 10, HBD 1, PSA 129.18, QED 0.4
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3F)nc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: ZGMCYWCATLJDPI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.65, ALogP 4.71, HBA 10, HBD 1, PSA 129.18, QED 0.42
Compound (SMILES): COc1cc2nc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: LKPXZJQEADKKBK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.65, ALogP 4.71, HBA 10, HBD 1, PSA 129.18, QED 0.42
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3F)nc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: VHFAEJZHWSBDMY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.67, ALogP 4.96, HBA 10, HBD 1, PSA 129.18, QED 0.38
Compound (SMILES): COc1cc2nc(OCC3CCN(C(=O)OC(C)(C)C)CC3)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: VOSSCWPOBXNNMJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.67, ALogP 4.96, HBA 10, HBD 1, PSA 129.18, QED 0.38
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
InChIKey: OXMFKUBBAMCZJL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 583.71, ALogP 5.14, HBA 10, HBD 2, PSA 131.98, QED 0.39
Compound (SMILES): COc1cc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3F)c2cc1OC
InChIKey: MALQSTLACRSJTA-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 601.7, ALogP 5.28, HBA 10, HBD 2, PSA 131.98, QED 0.37
Compound (SMILES): COc1cc2nc(Nc3ccc(S(C)(=O)=O)cc3)nc(NCC3CC4CCC(C3)N4C(=O)OC(C)(C)C)c2cc1OC
InChIKey: VJJZZGAKCBICGP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.74, ALogP 5.38, HBA 10, HBD 2, PSA 131.98, QED 0.35
Compound (SMILES): COc1cc2nc(NCC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(Nc3ccc(S(C)(=O)=O)cc3)c2cc1OC
InChIKey: FZDXKZGIJAWHDX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.74, ALogP 5.38, HBA 10, HBD 2, PSA 131.98, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(O)cc1
InChIKey: WADSTQPPRBFDRC-RUDMXATFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: XSGGJVXCEQZANP-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: SBHIDPHFTJXXDA-CMDGGOBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1658.63 nM (pChEMBL 5.78000020980835)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: KEKJEZHUSREKBJ-BJMVGYQFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 269.3, ALogP 3.05, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)/C=C/c1cccc(O)c1
InChIKey: JAWRIGQGECSYFZ-MDZDMXLPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 5.91 nM (pChEMBL 8.229999542236328)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2cccc(O)c2)c1
InChIKey: IMHFDXPRVKWYLM-CMDGGOBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1758.72 nM (pChEMBL 5.75)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cccc(O)c2)cc1
InChIKey: JYPMYOZVAOWZEW-JXMROGBWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 253.3, ALogP 3.35, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1F
InChIKey: QCDWMGBNZNDWIQ-CMDGGOBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.02 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(F)c1
InChIKey: FTPPVEIEMOLRCH-BQYQJAHWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1859.82 nM (pChEMBL 5.730000019073486)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccc(F)cc1
InChIKey: LEZHWFABXKSTPU-RUDMXATFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 257.26, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1ccccc1Cl
InChIKey: OMUJIZDFZQJYDG-CMDGGOBGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZUIGXVNOJCSKAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.54, ALogP 5.6, HBA 5, HBD 2, PSA 74.27, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)c(Cl)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PAYFRWUVNIKPAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 484.99, ALogP 6.26, HBA 5, HBD 2, PSA 74.27, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(O)c(F)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GNSVBVCNDNNDOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.53, ALogP 5.74, HBA 5, HBD 2, PSA 74.27, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4ccc(=O)[nH]c4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CGLHYFAHAKXJPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 4.59, HBA 5, HBD 2, PSA 86.9, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QQFUZPXRONGURM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.53, ALogP 4.59, HBA 5, HBD 2, PSA 86.9, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(=O)[nH]ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UAKBLMQWSQOPKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 4.59, HBA 5, HBD 2, PSA 86.9, QED 0.38
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(N)nccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RRUFIJJHNROCPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 450.55, ALogP 4.88, HBA 6, HBD 2, PSA 92.95, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4cc(F)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: CWFYDNVUYBGJLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.53, ALogP 6.04, HBA 4, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4cc(C(=O)O)ccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NALCJFRYJRGEAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.55, ALogP 5.6, HBA 5, HBD 2, PSA 91.34, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRIAZGAMFQCINI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human WM266.4 cells assessed as inhibition of ERK phosphorylation after 6 hrs by DELFIA assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.37, ALogP 6.05, HBA 4, HBD 1, PSA 54.04, QED 0.37
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(F)c(Cl)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VCKBXWWRSZEHIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.92, ALogP 5.54, HBA 4, HBD 1, PSA 54.04, QED 0.41
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(CO)coc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GAXGXODAJIGXJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.98, HBA 6, HBD 2, PSA 87.41, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(N)=O)coc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: MEFUGUIEQZLLPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 4.59, HBA 6, HBD 2, PSA 110.27, QED 0.35
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C=O)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DUZSQTLLODGVKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.58, ALogP 5.77, HBA 6, HBD 1, PSA 71.11, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(CO)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZNAPCHMOBQJWHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 5.45, HBA 6, HBD 2, PSA 74.27, QED 0.32
Compound (SMILES): CCC(O)c1csc2cc(-c3nc(-c4ccc(OCCN(C)C)cc4)[nH]c3-c3ccncc3)ccc12
InChIKey: KOEFCFMVMQCGHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.65, ALogP 6.4, HBA 6, HBD 2, PSA 74.27, QED 0.25
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(C(O)C(F)(F)C(F)(F)F)csc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: MRRAFIQTUKCGLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal His-tagged BRAF V600E mutant expressed in Sf9 cells using GST-tagged MEK1 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.6, ALogP 7.19, HBA 6, HBD 2, PSA 74.27, QED 0.18