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Compound Detail

CHEMBL516082

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CN(C)C(=N)c1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)Nc2ccc(Cl)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL516082
Phase Preclinical
Structure Type MOL
InChI Key TXKBLIHNLCCVGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

446.9
MW (Da)
4.00
ALogP
5
HBA
3
HBD
122.0
PSA (Ų)
0.40
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 C23H19ClN6O2
MW 446.90
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 1.2 nM 8.92 Inhibition of Factor 10a 19297154

Literature References

PubMed DOI Target Context # Activities
19297154 10.1016/j.bmcl.2009.02.111 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine