lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)c(F)c2)C(=O)O1)c1ccc(Br)s1
InChIKey: UWNDWLUSUQOFBS-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.33, ALogP 3.53, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: KBRZZTZXVQVSKY-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.37, ALogP 3.78, HBA 5, HBD 1, PSA 78.95, QED 0.71
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: OSYKJAFAQUNRFN-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 437.88, ALogP 3.42, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(NCC1CN(c2ccc(C3CCCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: WWOCGHITABMUNN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.95, ALogP 5.2, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: PTKUFCDBZCKBJW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.87, ALogP 3.51, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCC(O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: HYLFUJWLOLVJRE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.9, ALogP 2.87, HBA 6, HBD 2, PSA 82.11, QED 0.75
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCCC(O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DSPTYTXUFIODET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 453.92, ALogP 3.26, HBA 6, HBD 2, PSA 82.11, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1
InChIKey: WWVSDIXIKBVVML-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 553.06, ALogP 4.79, HBA 7, HBD 2, PSA 100.21, QED 0.53
Compound (SMILES): CC1(N)CCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)CC1
InChIKey: IMSZAUYUASXLBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.97, ALogP 3.61, HBA 6, HBD 2, PSA 87.9, QED 0.7
Compound (SMILES): NC1CCCN(c2ccc(N3CC(CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1
InChIKey: BPEKZRXHJUFHAM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.94, ALogP 3.22, HBA 6, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): O=C(NCC1CN(c2ccc(NCCCO)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: HMOVJANPMNUNDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.9, ALogP 2.95, HBA 6, HBD 3, PSA 90.9, QED 0.58
Compound (SMILES): O=C(NCC1CN(c2ccc(-n3cccc3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: RRMGVGVYLSXUEY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.88, ALogP 3.95, HBA 5, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: IQOWGQZZKKHHOD-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.91, ALogP 3.76, HBA 5, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: UTGGEGWCQFMLAP-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.92, ALogP 4, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(Cl)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: VRACWCMNTPKTQF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.35, ALogP 3.65, HBA 6, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(S(=O)(=O)N3CCOCC3)c(Cl)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: YIOYBSKHJXPYAY-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 520.42, ALogP 2.83, HBA 7, HBD 1, PSA 105.25, QED 0.63
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(S(=O)(=O)N3CCC3)c(Cl)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: WFFCLUIVKGMBMX-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 490.39, ALogP 3.2, HBA 6, HBD 1, PSA 96.02, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1Cl
InChIKey: WWDPDTBPVOZOHF-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 478.38, ALogP 3.06, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1cccs1
InChIKey: XVEMBZCTWXFDEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.45, ALogP 2.63, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)NCC2CN(c3ccc(N4CCCC4=O)cc3)C(=O)O2)s1
InChIKey: JDZMFDDYWDYSSV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.47, ALogP 2.94, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCCC3=O)cc2)C(=O)O1)c1ccc(Br)s1
InChIKey: ODBNMTFTNNWNCT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.34, ALogP 3.39, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=C(NCC1CN(c2ccccc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: DEMJYVDXDRTKPZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.8, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CC(=O)N(c1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)C1CC1
InChIKey: XCYOXLDFXWCASJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.92, ALogP 3.67, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CC[S+]([O-])CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: IWVHBEIQZWIBRE-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.96, ALogP 2.86, HBA 6, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: AHQZLOQYCWPLBA-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.96, ALogP 2.53, HBA 7, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): CNc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1F
InChIKey: YLNAICYSCWYRTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.83, ALogP 3.34, HBA 5, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Nc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1F
InChIKey: IUNKWRMKIQXHKM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.81, ALogP 2.88, HBA 5, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): NCC(=O)Nc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SQPPEVRCRPVSFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.87, ALogP 2.05, HBA 6, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1
InChIKey: DEXXSYVEWAYIGZ-LBPRGKRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.31, ALogP 0.33, HBA 5, HBD 1, PSA 85.1, QED 0.87
Compound (SMILES): CC(=O)NCc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: OSQBVNRIDCZDCS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.88, ALogP 2.79, HBA 5, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): NC(=O)NCc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: VEDPEZVHGAYYBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 408.87, ALogP 2.33, HBA 5, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: BXMKQFJSSNEYSN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.85, ALogP 3.12, HBA 5, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): O=C(Nc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1)c1cccs1
InChIKey: HUZANKQWACRXDD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.95, ALogP 4.47, HBA 6, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc(N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: BKDSZEWNGUNWLC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.88, ALogP 2.74, HBA 6, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): Cc1noc(C)c1C(=O)NCC1CN(c2ccc(CNC(=O)c3ccc(Cl)s3)cc2)C(=O)O1
InChIKey: XXLCRPICIKPFCY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.95, ALogP 3.69, HBA 7, HBD 2, PSA 113.77, QED 0.52
Compound (SMILES): O=C(NCC1CN(c2ccc(NS(=O)(=O)CCCCl)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: KGQZMGDQAHIPQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 492.41, ALogP 3.53, HBA 6, HBD 2, PSA 104.81, QED 0.52
Compound (SMILES): O=C(NCC1CN(c2ccc(N3CCCS3(=O)=O)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: QFFAOYFYUAVBEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.95, ALogP 2.7, HBA 6, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCCCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: JYJRNYBWKWCQRQ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.91, ALogP 3.81, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC3=O)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: NSOLQXURNXELQF-NSHDSACASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.85, ALogP 3.03, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NCC1CN(c2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: OAJGJVSOQZSABH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Enzyme Inhibition Assay: The enzymatic activity of human factor Xa (FXa) was measured using the conversion of a chromogenic substrate specific for FXa. Factor Xa cleaves p-nitroaniline from the chromogenic substrate. The determinations were carried out in microtitre plates as follows.The test substances, in various concentrations, were dissolved in DMSO and incubated at 25 C. with human FXa (0.5 nmol/l dissolved in 50 mmol/l of tris buffer [C,C,C-tris(hydroxymethyl)-aminomethane], 150 mmol/l of NaCl, 0.1% BSA (bovine serum albumin), pH=8.3) for 10 minutes. Pure DMSO was used as control. The chromogenic substrate (150 umol 11 of Pefachrome FXa from Pentapharm) was then added. After an incubation time of 20 minutes at 25 C., the extinction at 405 nm was determined.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.97, ALogP 2.94, HBA 6, HBD 1, PSA 96.02, QED 0.7
Compound (SMILES): COC1COCCC1NC1CC2OCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: QOVXPTCADXFNFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.5, ALogP 2.32, HBA 6, HBD 1, PSA 72.92, QED 0.73
Compound (SMILES): O=C(N1CCc2ncc(C(F)(F)F)cc2C1)C12CCOC1CC(NC1CCOCC1)C2
InChIKey: CAGPJJHQNXWRMO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.48, ALogP 2.69, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): COC1COCCC1NC1CC2OCCC2(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIKey: MLOPFENXOCOACM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.52, ALogP 2.92, HBA 5, HBD 1, PSA 60.03, QED 0.74
Compound (SMILES): O=C(N1CCc2ccc(C(F)(F)F)cc2C1)C12CCOC1CC(NC1CCOCC1)C2
InChIKey: HBUDXPHYMVPJQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.49, ALogP 3.3, HBA 4, HBD 1, PSA 50.8, QED 0.79
Compound (SMILES): COC1COCCC1NC1CC2OC(C3CC3)CC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIKey: XMTXQDIZYVDCJX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30° C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 μL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.). Blank values (buffer only) were subtracted from all values and drug treated values were compared to vehicle treated values. 1 μM cold MCP-1 was used for nonspecific binding.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 509.57, ALogP 3.09, HBA 6, HBD 1, PSA 72.92, QED 0.66