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Compound Detail

CHEMBL405361

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Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405361
Phase Preclinical
Structure Type MOL
InChI Key NVDGQRUDJQYTLE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
3.96
ALogP
6
HBA
0
HBD
75.0
PSA (Ų)
0.42
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 C25H25ClN4O3S
MW 497.02
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 12.0 nM 7.92 Inhibition of human factor 10a 18164204

Literature References

PubMed DOI Target Context # Activities
18164204 10.1016/j.bmc.2007.12.024 Plasma 2
18164204 10.1016/j.bmc.2007.12.024 Coagulation factor X 1
18164204 10.1016/j.bmc.2007.12.024 Cytochrome P450 3A4 1
18164204 10.1016/j.bmc.2007.12.024 Mus musculus 1

Data from ChEMBL 36 via Core Engine