Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1450745

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1450745
Phase Preclinical
Structure Type MOL
InChI Key CSAKYWAGNGXDPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.60
ALogP
6
HBA
1
HBD
90.9
PSA (Ų)
0.79
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 C17H19NO6S
MW 365.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.40

Activity Summary

EC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2C9
CHEMBL3397
 EC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2C9 EC50 = 2511.89 nM 5.6 Inhibition of CYP2C9 after 30 mins by luminescence assay 21574568

Literature References

PubMed DOI Target Context # Activities
21574568 10.1021/jm200272h Unchecked 1
21574568 10.1021/jm200272h Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine