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Compound Detail

CHEMBL322291

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O=C(O)C1C=CCn2c(=O)n(CS)c(=O)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322291
Phase Preclinical
Structure Type MOL
InChI Key MYJYWAFMHQMLBI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

243.2
MW (Da)
-1.11
ALogP
7
HBA
2
HBD
86.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9N3O4S
MW 243.24
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 2511.89 nM 5.6 Inhibition of angiotensin I converting enzyme in silico 9379435

Literature References

PubMed DOI Target Context # Activities
9379435 10.1021/jm970211n Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine