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Compound Detail

CHEMBL1744311

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C1CCC(NC2CCCCC2)CC1.O=C(O)C1C2CCCCC2C(=O)N1C(=O)CCS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744311
Phase Preclinical
Structure Type MOL
InChI Key CYQAYAKXIISBGI-UHFFFAOYSA-N
Parent Compound CHEMBL174601
Active Moiety CHEMBL174601
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
0.93
ALogP
4
HBA
2
HBD
74.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H40N2O4S
MW 452.66
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.18

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 13.0 nM 7.89 Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as sy... 3035180

Literature References

PubMed DOI Target Context # Activities
3035180 10.1021/jm00389a006 Rattus norvegicus 2
3035180 10.1021/jm00389a006 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine