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Compound Detail

CHEMBL294686

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CCCCc1ncc(/C=C(\Cc2cccs2)c2nn[nH]n2)n1Cc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294686
Phase Preclinical
Structure Type MOL
InChI Key CQLSGOAAAQCWSV-LDADJPATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.33
ALogP
7
HBA
2
HBD
109.6
PSA (Ų)
0.37
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 C23H24N6O2S
MW 448.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 0.3 nM 9.52 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