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Compound Detail

CHEMBL372568

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O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372568
Phase Preclinical
Structure Type MOL
InChI Key AHUTXLKOPODYFZ-SFHVURJKSA-N
1
Targets
14
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 -1.58

Activity Summary

IC50 13 meas. best 6.49
Kd 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Kd 6.51 6.51 311.0 1
Coagulation factor X
CHEMBL244
 IC50 6.49 6.3638 325.0 13

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Kd = 311.0 nM 6.51 Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with... -
Coagulation factor X IC50 = 325.0 nM 6.49 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 336.0 nM 6.47 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 352.0 nM 6.45 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 366.0 nM 6.44 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 368.0 nM 6.43 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 409.0 nM 6.39 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 428.0 nM 6.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 426.0 nM 6.37 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 441.0 nM 6.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 437.0 nM 6.36 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 447.0 nM 6.35 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 480.0 nM 6.32 Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer ... -
Coagulation factor X IC50 = 1170.0 nM 5.93 In vitro inhibition of human coagulation factor Xa after incubation for 10 min a... 16161994

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Coagulation factor X 15
16161994 10.1021/jm050101d Coagulation factor X 1

Data from ChEMBL 36 via Core Engine