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Compound Detail

CHEMBL521315

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Cn1cncc1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521315
Phase Preclinical
Structure Type MOL
InChI Key SANDDFUOVBRLMZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.0
MW (Da)
3.80
ALogP
5
HBA
0
HBD
72.3
PSA (Ų)
0.60
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 C22H24ClN3O3S
MW 445.97
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coagulation factor X
CHEMBL244
 IC50 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coagulation factor X IC50 = 56.0 nM 7.25 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