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

CHEMBL295583

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)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295583
Phase Preclinical
Structure Type MOL
InChI Key LTAJIUUAOOWVSJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.34
ALogP
9
HBA
2
HBD
136.8
PSA (Ų)
0.53
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 C19H17N3O7S2
MW 463.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 31.0 nM 7.51 In vitro inhibition of endothelin binding to human Endothelin A receptor using [... 9171877

Literature References

PubMed DOI Target Context # Activities
9171877 10.1021/jm9608366 Endothelin-1 receptor 1
9171877 10.1021/jm9608366 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine