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Compound Detail

CHEMBL58981

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CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58981
Phase Preclinical
Structure Type MOL
InChI Key XJMWGISBXWPWGW-SFQUDFHCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
4.95
ALogP
6
HBA
1
HBD
98.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O4S
MW 425.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 210.0 nM 6.68 Inhibition of [125I]AII binding to Angiotensin II receptor, type 1 of rat mesent... 8515425

Literature References

PubMed DOI Target Context # Activities
8515425 10.1021/jm00065a011 Angiotensin II receptor 3

Data from ChEMBL 36 via Core Engine