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

CHEMBL2381502

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
CC(=O)Nc1ccc2c(c1)N(C1=CCCC1=O)CC(C)(C)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381502
Phase Preclinical
Structure Type MOL
InChI Key ZEMABUVITVCSDN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.58
ALogP
4
HBA
1
HBD
49.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O2S
MW 316.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 5.18 5.18 6606.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 6606.93 nM 5.18 Vasorelaxant activity in Wistar rat endothelium-denuded aortic rings assessed as... 23662847

Literature References

PubMed DOI Target Context # Activities
23662847 10.1021/jm400435a Aorta 4

Data from ChEMBL 36 via Core Engine