lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: MQHAWRVUQAHXHW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.63, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=S)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: UCPVBZXFUMZZMU-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.51, ALogP 2.95, HBA 7, HBD 1, PSA 75.8, QED 0.71
Compound (SMILES): Cn1c(=O)c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: JMFONLSPFSQMSR-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 0.94, HBA 8, HBD 1, PSA 109.94, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)c3ccccc3nc21
InChIKey: RULYAGZICRXLBV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ncnc21
InChIKey: FMKHFRGVEQUFSX-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.43, ALogP 0.98, HBA 8, HBD 1, PSA 105.76, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cccc21
InChIKey: NBRHWHDAXPAUCR-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.45, ALogP 2.19, HBA 6, HBD 1, PSA 79.98, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2cccc(C#N)c2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: HUKUQPYCQIHMSG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccc(C#N)cc2)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: XPRNENDCGIYDIX-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2Cl)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: PWZDGWJJGOKLAW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 1, PSA 69.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2F)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: FIIPNBJWYDYRBN-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 1.85, HBA 6, HBD 1, PSA 69.08, QED 0.78
Compound (SMILES): Cn1c(=O)n(Cc2ccc(Cl)cc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: BBTXEGSELBZBAA-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 2.24, HBA 7, HBD 1, PSA 92.87, QED 0.73
Compound (SMILES): Cn1c(=O)n(Cc2ccc3ccccc3c2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21
InChIKey: QSXOCSQAIKLKHL-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.5, ALogP 2.74, HBA 7, HBD 1, PSA 92.87, QED 0.56
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC(N)C3)ccnc21
InChIKey: DCTPEGLNKBNHLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.38, ALogP 0.8, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC[C@@H](N)C3)ccnc21
InChIKey: BOAKHZLGSZWTBV-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.19, HBA 7, HBD 1, PSA 92.87, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(C(=O)NCCN3CCCC3)c2C)c(F)c1
InChIKey: NKKNQMFHKZEGQU-KQWNVCNZSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 588.64, ALogP 4.06, HBA 6, HBD 5, PSA 144.66, QED 0.25
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCCC(N)C3)ccnc21
InChIKey: MPCSCWHPTRXCLG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.97, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCNCC3)ccnc21
InChIKey: WCZXSAJIDKPXNC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.41, ALogP 1.06, HBA 7, HBD 1, PSA 78.88, QED 0.77
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(NC3CCNCC3)ccnc21
InChIKey: QHVXJZHNALHAGF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.82, HBA 7, HBD 2, PSA 87.67, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCNCC3)ccnc21
InChIKey: GXURFLUYOJJMSK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.45, HBA 7, HBD 1, PSA 78.88, QED 0.76
Compound (SMILES): CN[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: UNVQNTMANWDDQU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.84, HBA 7, HBD 1, PSA 78.88, QED 0.75
Compound (SMILES): CC(=O)N[C@@H]1CCCN(c2ccnc3c2n(Cc2ccccc2C#N)c(=O)n3C)C1
InChIKey: APXBKBRLYLFTQV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.47, ALogP 1.76, HBA 7, HBD 1, PSA 95.95, QED 0.71
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@H](N)C3)ccnc21
InChIKey: YASROUSXZWELKY-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 1.58, HBA 7, HBD 1, PSA 92.87, QED 0.76
Compound (SMILES): COc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: KMTXUCDHWUCRBQ-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.59, HBA 8, HBD 1, PSA 102.1, QED 0.72
Compound (SMILES): Cc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: UWSKGQJKQNVRJZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 1.89, HBA 7, HBD 1, PSA 92.87, QED 0.75
Compound (SMILES): CCc1cc(N2CCC[C@@H](N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
InChIKey: GDANEKJQBXXOPO-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.14, HBA 7, HBD 1, PSA 92.87, QED 0.74
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(F)(F)F)nc21
InChIKey: OODGMAKCVYTGIS-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.43, ALogP 2.6, HBA 7, HBD 1, PSA 92.87, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(CO)nc21
InChIKey: BBYUICWKZFLZAS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 1.07, HBA 8, HBD 2, PSA 113.1, QED 0.69
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(N)=O)nc21
InChIKey: BQOJIRWQPFSUPJ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 0.68, HBA 8, HBD 2, PSA 135.96, QED 0.66
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(C(=O)O)nc21
InChIKey: ZVZUDIMHORQBQW-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.45, ALogP 1.28, HBA 8, HBD 2, PSA 130.17, QED 0.67
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCCC3)nc21
InChIKey: UIPDNINCKXGFDG-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 2.18, HBA 8, HBD 1, PSA 96.11, QED 0.68
Compound (SMILES): Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)cc(N3CCOCC3)nc21
InChIKey: XKROIMRMBZMQNV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 pre-incubated with compound for 15 mins before substrate addition by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 1.42, HBA 9, HBD 1, PSA 105.34, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1
InChIKey: FJPQEOQGIZSLES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Activity at human muscarinic acetylcholine receptor subtype 4 expressed in CHO cells co-transfected with chimeric Gqi5 by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.54, ALogP 4.03, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: KWCRIIZRUZOWER-VOTSOKGWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.48, ALogP 5.21, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc1
InChIKey: BKDQKHUOYWGCKF-BQYQJAHWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.52, ALogP 5.08, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1
InChIKey: ZMOAYVPFKZSDGH-CMDGGOBGSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.54, ALogP 5.09, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc(OC)c1OC
InChIKey: HUCXTWQGDIPUNL-MDZDMXLPSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.57, ALogP 5.1, HBA 6, HBD 1, PSA 74.61, QED 0.32
Compound (SMILES): O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(CCc2ccc(F)cc2)cc1
InChIKey: LQGYKHNSMDUBEX-UHFFFAOYSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.5, ALogP 4.83, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: YUIOFRUXIVULPI-ZHACJKMWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.47, ALogP 5.42, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OC(=O)n3ccnc3)C(C)(C)C)cc2)cc(OC)c1
InChIKey: DOJQWNADOXETEX-ZHACJKMWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.56, ALogP 6.1, HBA 6, HBD 0, PSA 62.58, QED 0.39
Compound (SMILES): COc1cc(/C=C/c2ccc(CCC(OS(C)(=O)=O)C(C)(C)C)cc2)cc(OC)c1
InChIKey: ZSIANVFNRRYAFE-VAWYXSNFSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.58, ALogP 5.2, HBA 5, HBD 0, PSA 61.83, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)/C(=C/c1ccc(/C=C/c2ccccc2)cc1)n1ccnc1
InChIKey: KIXFWNKODMHKOG-BVYMSHKCSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 356.47, ALogP 5.67, HBA 3, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)C(Cc1ccc(CCc2ccccc2)cc1)n1ccnc1
InChIKey: ZAAYEEKCTMSQBP-UHFFFAOYSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 360.5, ALogP 5.07, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ZTAORGAOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-CVEQTENHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-WSLHANNXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
InChIKey: GLVGAYUMPNRASM-ASPXWLAGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.5, ALogP 1.79, HBA 11, HBD 0, PSA 140.73, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
InChIKey: CQWULWJFLMNGEK-QQAJUQDVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 536.53, ALogP 1.8, HBA 12, HBD 0, PSA 149.96, QED 0.23
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2c1
InChIKey: VFJQFOBXDPEPMQ-KICQVLNPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.56, ALogP 2.95, HBA 11, HBD 0, PSA 140.73, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-HDRLOJTCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-WFHDYMNESA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1
InChIKey: SHMXFLMKFGVNIV-JZENVDHYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.36, ALogP -0.49, HBA 7, HBD 4, PSA 116.45, QED 0.52
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-OKFLZYCBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-PBLWQEDTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human cannabinoid CB2 receptor expressed in CHO-K1 cells assessed as [S35]GTPgammaS binding by scintillation counting
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human cannabinoid CB2 receptor expressed in CHO-K1 cells assessed as [S35]GTPgammaS binding by scintillation counting
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JMDMVJXTEMLGRO-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 399.47, ALogP 2.52, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1
InChIKey: OMMLOPALFBBDAQ-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: OJNCDAFVKCNDBJ-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.77, ALogP 2.06, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UUONITSRYVQOGQ-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 289.35, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: QBERUZDRNWBNOV-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 59100 nM (pChEMBL 4.230000019073486)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: IJUZADQSMOFQDP-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(I)cc1
InChIKey: FWANBQMVYZYPCT-YUTCNCBUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 401.22, ALogP 2.01, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: ONRMYFPPPIJZIS-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1
InChIKey: JBPNPLREHXKRHY-TUAOUCFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: LGIGZNPOSZRUQO-IVSAIRAKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 22270 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.85, ALogP 2.89, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1[C@H](C#N)C[C@@H]2CCC[C@@H]21
InChIKey: MHURCOCOHXOEJA-MHORFTMASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 70460 nM (pChEMBL 4.150000095367432)
Descriptors: MW 311.43, ALogP 2.55, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: LJMGNDMZAPMRBO-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 21620 nM (pChEMBL 4.670000076293945)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: GJARWQKSQDKEOY-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: AAMHEKBKKUYLPS-GUSZCTEKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 366.29, ALogP 3.55, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 790.81 nM (pChEMBL 6.099999904632568)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-NSHDSACASA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 495.14 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: LWSORTKUYSYDMP-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.5, ALogP 3.64, HBA 5, HBD 3, PSA 76.81, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JCHWETQOLSPUBV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 1051.51 nM (pChEMBL 5.980000019073486)
Descriptors: MW 399.91, ALogP 3.95, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1
InChIKey: XUKGFHHTSUKORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK-293T cells assessed as reduction in T838 autophosphorylation incubated for 1 hr
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 362.32, ALogP 2.97, HBA 6, HBD 2, PSA 84.21, QED 0.75
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: WEPIAXIAUHNMJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.95, ALogP 4.29, HBA 5, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): O=c1[nH]c2sc(Br)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MQFYZWYYZGTHAN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 1591.65 nM (pChEMBL 5.800000190734863)
Descriptors: MW 444.36, ALogP 4.06, HBA 5, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: NTXWXFSAJRMWNA-JTQLQIEISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 328.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.93, ALogP 3.96, HBA 6, HBD 4, PSA 94.83, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3c(NC4CN5CCC4CC5)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: PPDVXGPIYKGZHM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 1400.34 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.97, ALogP 4.3, HBA 6, HBD 3, PSA 86.04, QED 0.43
Compound (SMILES): O=c1[nH]c2ccsc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MRBNLCLXWRXFJX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) expressed in Escherichia coli by ZLYTETM assay
Measurement: IC50 = 201.86 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): C[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: ATFVTRDQCBBLIQ-BAUSSPIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-NDXYWBNTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CCC[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: BDQSHNYRTCMXEA-ZVWHLABXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 175.27, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-LDXVYITESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@]1(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIKey: QCKAOUJBZVYJLI-QNBGGDODSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 223.32, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): Cl.N[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccccc1
InChIKey: LDNGXBBJPQUNTB-CMXBXVFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.38, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cl.N[C@]1(CCc2ccccc2)C[C@H]1c1ccccc1
InChIKey: MHYKMASOPQSMPY-MCJVGQIASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 237.35, ALogP 3.5, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): C[C@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: ATFVTRDQCBBLIQ-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 998 nM (pChEMBL 6)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-VZXYPILPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.N[C@]1(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@]1(Cc2ccccc2)C[C@H]1c1ccccc1
InChIKey: QCKAOUJBZVYJLI-IDVLALEDSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.32, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): C[C@]1(N)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RSNSLXQASROALT-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-DHXVBOOMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-CTHHTMFSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JCTRHKZXDDIGIB-HOCLYGCPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Rat Coagulation Factor Xa Assay: The inhibitory activity on coagulation factor Xa activity in rats was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 mL human coagulation factor Xa (Enzyme Research Laboratories, Inc; final concentration 8.36 nM) or a buffer of 50 μL rat coagulation factor Xa (Enzyme Research Laboratories, Inc; final concentration 57.5 nM) was added dropwise to the appropriate wells of the Greiner 384 microtiter plate to determine IC50. The buffer containing 2 μL 2% (V/V) DMSO (control group which was free of inhibition) or various concentrations of the compounds to be tested were diluted in the buffer containing 2% (V/V) DMSO, and 48 μL buffer of the supporting base S-2222 (Chromogenix; chemical formula: Bz-IIe-Glu(γ-OR)-Gly-Arg-pNA.HCl R═H (50%), wherein R═CH3 (50%)) was added, the final concentration was 0.172 mM. In this experiment, the compounds to be tested and the enzyme were incubated for 10 minutes, and then the substrate S-2222 was added to give a final volume of 100 μL to start the assay.The compounds to be tested were regarded as being active when Ki<10 μM. The compounds whose Ki<1 μM were preferred in the present invention, more preferably Ki<0.1 μM, further more preferably Ki<0.01 μM, and further preferably Ki<0.001 μM. Determined by the above method, some compounds of the present invention were of K1<0.1 μM, thus, the compounds of the present invention can be used as effective factor Xa inhibitors.
Measurement: Ki = 4.45 nM (pChEMBL 8.350000381469727)
Descriptors: MW 461.93, ALogP 3.43, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: UFIIHRKNTSGIDF-KBPBESRZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 2.99, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: DWIJIDWSULQVIV-HOTGVXAUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIKey: OBFDBUDQIYACGH-GJZGRUSLSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human factor 7a using S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.92, ALogP 2.31, HBA 7, HBD 2, PSA 100.21, QED 0.72