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Compound Detail

CHEMBL429936

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NCCN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429936
Phase Preclinical
Structure Type MOL
InChI Key VLKVNRAHZUFUBY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.1
MW (Da)
3.51
ALogP
6
HBA
1
HBD
96.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClN4O3S
MW 501.05
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.02 7.02 95.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 95.0 nM 7.02 Inhibition of human factor 10a 18077174

Literature References

PubMed DOI Target Context # Activities
18077174 10.1016/j.bmc.2007.11.073 Plasma 2
18077174 10.1016/j.bmc.2007.11.073 Coagulation factor X 1
18077174 10.1016/j.bmc.2007.11.073 Mus musculus 1

Data from ChEMBL 36 via Core Engine