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Compound Detail

CHEMBL79108

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

Basic Information

ChEMBL ID CHEMBL79108
Phase Preclinical
Structure Type MOL
InChI Key NNRHZARVCNSZMA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.01
ALogP
6
HBA
2
HBD
115.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O4S2
MW 459.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 7.44 7.44 36.0 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 = 36.0 nM 7.44 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