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Compound Detail

CHEMBL112589

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CC(=O)Sc1ccc(C(=O)N(CC(=O)O)C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112589
Phase Preclinical
Structure Type MOL
InChI Key BYDKJINUZJLVQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.79
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO4S
MW 321.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 10.68 10.68 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 0.021 nM 10.68 In vitro inhibitory activity against Angiotensin I converting enzyme 2983075

Literature References

PubMed DOI Target Context # Activities
2983075 10.1021/jm00381a012 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine