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Compound Detail

CHEMBL5204791

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CC(=O)ON1CCCC(P(=O)(NCc2ccccc2)OCCSC(=O)C(C)(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5204791
Phase Preclinical
Structure Type MOL
InChI Key GXUHPRRGHKHFOP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.5
MW (Da)
3.76
ALogP
7
HBA
1
HBD
102.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N2O6PS
MW 470.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 3 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.72 6.36 19.0 2
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1907.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 19.0 nM 7.72 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
Unchecked IC50 = 1907.0 nM 5.72 Cytotoxicity against human LN-319 cells expressing ENO1 assessed as cell growth ... 36251833
D-423MG IC50 = 10072.0 nM 5.0 Cytotoxicity against human D-423MG 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