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Compound Detail

CHEMBL159000

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CC(CS)C(=O)N(C)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159000
Phase Preclinical
Structure Type MOL
InChI Key KHXJUBSGGXLCFM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

191.2
MW (Da)
0.10
ALogP
3
HBA
2
HBD
57.6
PSA (Ų)
0.62
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 C7H13NO3S
MW 191.25
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL4074
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 130.0 nM 6.89 In vitro inhibitory activity against rabbit lung Angiotensin I converting enzyme... 2981324

Literature References

PubMed DOI Target Context # Activities
2981324 10.1021/jm00379a013 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine