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Compound Detail

CHEMBL523081

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CNC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523081
Phase Preclinical
Structure Type MOL
InChI Key JJOYOVPAXNTTES-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
3.78
ALogP
4
HBA
4
HBD
107.0
PSA (Ų)
0.38
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 C21H18ClN5O2
MW 407.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 23.0 nM 7.64 Inhibition of Factor 10a 19297158

Literature References

PubMed DOI Target Context # Activities
19297158 10.1016/j.bmcl.2009.02.114 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine