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Compound Detail

CHEMBL196492

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196492
Phase Preclinical
Structure Type MOL
InChI Key OSNAJFJFYBDJTI-SFHVURJKSA-N
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
2.46
ALogP
5
HBA
1
HBD
88.2
PSA (Ų)
0.79
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 C21H20ClN3O5
MW 429.86
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

IC50 13 meas. best 8.45
Kd 3 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.45 8.2977 3.6 13
Coagulation factor X
CHEMBL5062
 Kd 7.86 7.86 13.8 1
Coagulation factor X
CHEMBL244
 Kd 7.82 7.75 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 3.58 nM 8.45 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.07 nM 8.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.27 nM 8.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.38 nM 8.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.43 nM 8.35 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.55 nM 8.34 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.6 nM 8.34 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.6 nM 8.34 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.59 nM 8.34 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.77 nM 8.32 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 4.92 nM 8.31 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 5.47 nM 8.26 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X Kd = 13.82 nM 7.86 Protein construct Rabbit Factor Xa purchased from Enzyme Research Laboratories ... -
Coagulation factor X Kd = 15.0 nM 7.82 Protein construct Factor Xa purchased from R&D Systems- Source : Sf9 derived, M... -
Coagulation factor X IC50 = 20.0 nM 7.7 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994
Coagulation factor X Kd = 20.9 nM 7.68 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 21
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine