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Compound Detail

CHEMBL393814

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CC(C)(CNC(=O)c1ccc(Cl)s1)NC(=O)c1ccc(-n2ccccc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393814
Phase Preclinical
Structure Type MOL
InChI Key ICYXTILCNJUGQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
3.49
ALogP
5
HBA
2
HBD
80.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O3S
MW 429.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.81

Activity Summary

Ki 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 2.5 nM 8.6 Inhibition of human factor 10a 17588746

Literature References

PubMed DOI Target Context # Activities
17588746 10.1016/j.bmcl.2007.06.029 Coagulation factor X 1
17588746 10.1016/j.bmcl.2007.06.029 Plasma 1

Data from ChEMBL 36 via Core Engine