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Compound Detail

CHEMBL308669

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CC(C)C[C@H](NCC(S)[C@@H](N)CC(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308669
Phase Preclinical
Structure Type MOL
InChI Key HPJMFOLAHUHQTQ-NDQFZYFBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

275.5
MW (Da)
1.15
ALogP
4
HBA
4
HBD
81.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H29N3OS
MW 275.46
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.20

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 34.0 nM 7.47 Inhibition of partially purified soluble aminopeptidase from rat brain 3184127

Literature References

PubMed DOI Target Context # Activities
3184127 10.1021/jm00119a023 Unchecked 1

Data from ChEMBL 36 via Core Engine