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Compound Detail

CHEMBL1744309

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C1CCC(NC2CCCCC2)CC1.CC(=O)SCC(C)C(=O)N1C(=O)C2CCCCC2C1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744309
Phase Preclinical
Structure Type MOL
InChI Key XTWPTRVKDWBNBK-UHFFFAOYSA-N
Parent Compound CHEMBL367229
Active Moiety CHEMBL367229
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
1.53
ALogP
5
HBA
1
HBD
91.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H44N2O5S
MW 508.73
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.38

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL2625
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 300.0 nM 6.52 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 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine