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Compound Detail

CHEMBL5201200

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CC(=O)ON1CCCC(P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201200
Phase Preclinical
Structure Type MOL
InChI Key ZNGMMPWHXKEHIF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

465.4
MW (Da)
2.78
ALogP
10
HBA
0
HBD
134.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H32NO10P
MW 465.44
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 0.27

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 IC50 6.17 6.17 679.0 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 cell growth inhibition incu... 36251833
Unchecked IC50 = 679.0 nM 6.17 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
36251833 10.1021/acs.jmedchem.2c01039 Panel NCI-60 (60 carcinoma cell lines) 1

Data from ChEMBL 36 via Core Engine