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Compound Detail

CHEMBL5203049

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CC(C)C(=O)ON1CCCC(P2(=O)OCc3ccccc3O2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203049
Phase Preclinical
Structure Type MOL
InChI Key ZVZPZLRIJJNQHJ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.89
ALogP
6
HBA
0
HBD
82.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20NO6P
MW 353.31
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.06

Activity Summary

IC50 6 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.8 6.19 16.0 5
Unchecked
CHEMBL612545
 IC50 4.43 4.43 37024.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 16.0 nM 7.8 Cytotoxicity against human D-423MG cells assessed as reduction in cell viability... 36251833
D-423MG IC50 = 625.0 nM 6.2 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
D-423MG IC50 = 625.0 nM 6.2 Cytotoxicity against human D-423MG cells assessed as reduction in cell viability... 36251833
D-423MG IC50 = 791.0 nM 6.1 Cytotoxicity against human D-423MG cells assessed as reduction in cell viability... 36251833
D-423MG IC50 = 22600.0 nM 4.65 Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth... 36251833
Unchecked IC50 = 37024.0 nM 4.43 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 5
36251833 10.1021/acs.jmedchem.2c01039 ADMET 5
36251833 10.1021/acs.jmedchem.2c01039 Unchecked 1

Data from ChEMBL 36 via Core Engine