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Compound Detail

CHEMBL311189

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CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311189
Phase Preclinical
Structure Type MOL
InChI Key LSRBIYBAEYBGBQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
4.41
ALogP
8
HBA
2
HBD
127.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O6S2
MW 517.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 9.05 9.05 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 0.9 nM 9.05 Specific binding inhibition of [125I]AII to Angiotensin II receptor, type 1 in r... 7608902

Literature References

PubMed DOI Target Context # Activities
7608902 10.1021/jm00013a013 Angiotensin II receptor (AT-1) type-1 3

Data from ChEMBL 36 via Core Engine