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Compound Detail

CHEMBL456828

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CC(C)OP(=O)(NCCCCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456828
Phase Preclinical
Structure Type MOL
InChI Key MQOYIZVNLLAPJR-CCEZHUSRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
6.90
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H37N2O4P
MW 472.57
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.37

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 4.84 8580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8580.0 nM 5.07 Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay 18952444
NON-PROTEIN TARGET IC50 = 24320.0 nM 4.61 Antiproliferative activity against human CNE2 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