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Compound Detail

CHEMBL182755

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CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182755
Phase Preclinical
Structure Type MOL
InChI Key LBQLDTXJHMXFGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.60
ALogP
5
HBA
2
HBD
66.4
PSA (Ų)
0.57
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 C23H27ClN4O2S
MW 459.02
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 Ki 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X Ki = 15.0 nM 7.82 Inhibitory activity against coagulation factor Xa 15261268

Literature References

PubMed DOI Target Context # Activities
15261268 10.1016/j.bmcl.2004.06.020 Coagulation factor X 1

Data from ChEMBL 36 via Core Engine