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Compound Detail

CHEMBL2153736

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

Basic Information

ChEMBL ID CHEMBL2153736
Phase Preclinical
Structure Type MOL
InChI Key GUROYFQDMNQKKP-RRKGBCIJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
2.33
ALogP
3
HBA
3
HBD
100.6
PSA (Ų)
0.59
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 C12H26NO4P
MW 279.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.50

Activity Summary

Ki 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosol aminopeptidase
CHEMBL3965
 Ki 7.19 7.19 65.0 1
Aminopeptidase N
CHEMBL1907
 Ki 5.99 5.99 1015.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosol aminopeptidase Ki = 65.0 nM 7.19 Inhibition of LAP 21780776
Aminopeptidase N Ki = 1015.0 nM 5.99 Inhibition of APN 21780776

Literature References

PubMed DOI Target Context # Activities
21780776 10.1021/jm200587f Cytosol aminopeptidase 1
21780776 10.1021/jm200587f Aminopeptidase N 1

Data from ChEMBL 36 via Core Engine