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Compound Detail

CHEMBL1744316

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C1CCC(NC2CCCCC2)CC1.O=C(O)C1C2CCCCC2CN1C(=O)CCS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744316
Phase Preclinical
Structure Type MOL
InChI Key COYZCEMBLJZXQZ-UHFFFAOYSA-N
Parent Compound CHEMBL173825
Active Moiety CHEMBL173825
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
1.41
ALogP
3
HBA
2
HBD
57.6
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 C24H42N2O3S
MW 438.68
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 7.62 7.62 24.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 24.0 nM 7.62 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