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Compound Detail

CHEMBL5184702

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CN(C)P(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184702
Phase Preclinical
Structure Type MOL
InChI Key XZJMHEAIGKWVSF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
1.68
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H25N2O6P
MW 336.33
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 0.35

Activity Summary

IC50 3 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.2 6.455 63.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.89 12882.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 63.0 nM 7.2 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
D-423MG IC50 = 1926.0 nM 5.71 Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth... 36251833
Unchecked IC50 = 12882.0 nM 4.89 Cytotoxicity against human LN-319 cells expressing ENO1 assessed as cell growth ... 36251833

Literature References

PubMed DOI Target Context # Activities
36251833 10.1021/acs.jmedchem.2c01039 D-423MG 2
36251833 10.1021/acs.jmedchem.2c01039 Unchecked 1

Data from ChEMBL 36 via Core Engine