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Compound Detail

CHEMBL486717

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O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486717
Phase Preclinical
Structure Type MOL
InChI Key BUGHSNCZMAOYPW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.9
MW (Da)
3.79
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.67
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 C21H22ClN3O3S
MW 431.95
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.52

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 170.0 nM 6.77 Inhibition of human factor 10a 18507371

Literature References

PubMed DOI Target Context # Activities
18507371 10.1021/jm701548u No relevant target 2
18507371 10.1021/jm701548u Coagulation factor X 1
18507371 10.1021/jm701548u Plasma 1

Data from ChEMBL 36 via Core Engine