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Compound Detail

CHEMBL5187846

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O=C(OCOP(=O)(OCOC(=O)c1ccccc1)C1CCCN(O)C1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187846
Phase Preclinical
Structure Type MOL
InChI Key QNUPTLVZHLTEAG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
3.22
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.26
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22NO9P
MW 463.38
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.21

Activity Summary

IC50 3 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.34 6.42 46.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.89 12769.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 46.0 nM 7.34 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
D-423MG IC50 = 3136.0 nM 5.5 Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth... 36251833
Unchecked IC50 = 12769.0 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