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Compound Detail

CHEMBL112922

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O=C(O)CN(C(=O)c1cc(Cl)ccc1S)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112922
Phase Preclinical
Structure Type MOL
InChI Key LWDQWWDKLSPGNO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
3.10
ALogP
3
HBA
2
HBD
57.6
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 C14H16ClNO3S
MW 313.81
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 0.08 nM 10.1 In vitro inhibitory activity against Angiotensin I converting enzyme 2983075

Literature References

PubMed DOI Target Context # Activities
2983075 10.1021/jm00381a012 Angiotensin-converting enzyme 3

Data from ChEMBL 36 via Core Engine