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Compound Detail

CHEMBL457428

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CC(C)OP(=O)(OC(C)C)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL457428
Phase Preclinical
Structure Type MOL
InChI Key XTZCJKGANAITFV-BYUVYSIJSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
6.22
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N2O4P
MW 456.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.955 10080.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10080.0 nM 5.0 Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay 18952444
NON-PROTEIN TARGET IC50 = 12190.0 nM 4.91 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