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Compound Detail

CHEMBL177842

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O=C(NC(Cc1ccccc1)C(=O)CSCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177842
Phase Preclinical
Structure Type MOL
InChI Key STQFKBJPBVBXSG-GFOWMXPYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
2.41
ALogP
5
HBA
2
HBD
103.8
PSA (Ų)
0.57
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 C24H26N2O5S
MW 454.55
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2096989
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 12.0 nM 7.92 Concentration required for 50% inhibition of Angiotensin I converting enzyme 6288947

Literature References

PubMed DOI Target Context # Activities
6288947 10.1021/jm00350a023 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine