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Compound Detail

CHEMBL4756379

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CC(C)(C)C(=O)OCOP(=O)(NCc1ccccn1)C1CCCN(O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756379
Phase Preclinical
Structure Type MOL
InChI Key WHOVIFWXYLBSEW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
2.31
ALogP
7
HBA
2
HBD
118.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H26N3O6P
MW 399.38
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.25

Activity Summary

IC50 4 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.02 6.6133 96.2 3
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1601.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 96.2 nM 7.02 Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ... 33130289
D-423MG IC50 = 97.0 nM 7.01 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
D-423MG IC50 = 1559.0 nM 5.81 Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth... 36251833
Unchecked IC50 = 1601.0 nM 5.8 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
33130289 10.1016/j.bmcl.2020.127656 D-423MG 1
36251833 10.1021/acs.jmedchem.2c01039 Unchecked 1

Data from ChEMBL 36 via Core Engine