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Compound Detail

CHEMBL519562

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O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc3n2CCCC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519562
Phase Preclinical
Structure Type MOL
InChI Key UKOLGHQLXWRKMK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

486.0
MW (Da)
4.60
ALogP
5
HBA
0
HBD
72.3
PSA (Ų)
0.53
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 C25H28ClN3O3S
MW 486.04
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.64 7.64 23.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 23.0 nM 7.64 Inhibition of human factor 10a 18507371

Literature References

PubMed DOI Target Context # Activities
18507371 10.1021/jm701548u Plasma 3
18507371 10.1021/jm701548u No relevant target 2
18507371 10.1021/jm701548u Coagulation factor X 1
18507371 10.1021/jm701548u Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine