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Compound Detail

CHEMBL277270

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O=C(O)[C@@H]1CC2(CN1C(=O)CP(=O)(O)CCCCc1ccccc1)SCCS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277270
Phase Preclinical
Structure Type MOL
InChI Key SCLVAMUVMTZGEU-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.14
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26NO5PS2
MW 443.53
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 3.981 nM 8.4 Inhibitory activity against angiotensin converting enzyme (ACE) 8360884

Literature References

PubMed DOI Target Context # Activities
2836590 10.1021/jm00401a014 Rattus norvegicus 7
2836590 10.1021/jm00401a014 Angiotensin-converting enzyme 1
8360884 10.1021/jm00068a017 Angiotensin-converting enzyme 1

Data from ChEMBL 36 via Core Engine