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Compound Detail

CHEMBL196162

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196162
Phase Preclinical
Structure Type MOL
InChI Key MAOZUYDDGGFCKF-ZDUSSCGKSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
3.13
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClFN3O4S
MW 439.90
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -2.20

Activity Summary

IC50 14 meas. best 8.56
Kd 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.56 8.2507 2.8 14
Coagulation factor X
CHEMBL244
 Kd 8.31 8.31 4.9 1
Coagulation factor X
CHEMBL5062
 Kd 8.06 8.06 8.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 2.76 nM 8.56 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 2.86 nM 8.54 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.18 nM 8.5 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.31 nM 8.48 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.36 nM 8.47 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.5 nM 8.46 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.51 nM 8.46 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.61 nM 8.44 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.68 nM 8.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 3.87 nM 8.41 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.09 nM 8.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 4.913 nM 8.31 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X Kd = 8.638 nM 8.06 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X IC50 = 32.0 nM 7.5 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X IC50 = 32.0 nM 7.5 Inhibition of factor 10a 20503967
Coagulation factor X IC50 = 42.8 nM 7.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 18
16161994 10.1021/jm050101d Coagulation factor X 1
20503967 10.1021/jm100146h Coagulation factor X 1

Data from ChEMBL 36 via Core Engine