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Compound Detail

CHEMBL488358

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Cc1nccn1CCCCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488358
Phase Preclinical
Structure Type MOL
InChI Key ZAFKNKCSHJBEFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.1
MW (Da)
5.27
ALogP
5
HBA
0
HBD
72.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClN3O3S
MW 502.08
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 300.0 nM 6.52 Inhibition of human factor 10a 18507371

Literature References

PubMed DOI Target Context # Activities
18507371 10.1021/jm701548u Coagulation factor X 1
18507371 10.1021/jm701548u Plasma 1

Data from ChEMBL 36 via Core Engine