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Compound Detail

CHEMBL461031

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COc1cc(/C=C/c2ccc(NC(=O)CNP(=O)(OC(C)C)OC(C)C)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461031
Phase Preclinical
Structure Type MOL
InChI Key VJUJGJDQDRWTFN-BQYQJAHWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
5.36
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N2O6P
MW 476.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.15 5.1 7120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 7120.0 nM 5.15 Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay 18952444
NON-PROTEIN TARGET IC50 = 8910.0 nM 5.05 Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay 18952444

Literature References

PubMed DOI Target Context # Activities
18952444 10.1016/j.bmc.2008.10.022 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine