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Compound Detail

CHEMBL271991

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

Basic Information

ChEMBL ID CHEMBL271991
Phase Preclinical
Structure Type MOL
InChI Key HWLIJCDVIPMZOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.0
MW (Da)
4.18
ALogP
5
HBA
0
HBD
70.6
PSA (Ų)
0.54
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 C24H26ClN3O3S
MW 472.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 50.0 nM 7.3 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
18077174 10.1016/j.bmc.2007.11.073 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine