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Compound Detail

CHEMBL1254869

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O=C1/C(=C/c2ccccc2F)CN(C(=O)c2ccccc2C(=O)O)C/C1=C\c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254869
Phase Preclinical
Structure Type MOL
InChI Key AZHBBJSCAJIABY-IWGRKNQJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
4.86
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19F2NO4
MW 459.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 56000.0 nM 4.25 Antiproliferative activity against human H441 cells assessed as decrease of hexo... 20638855

Literature References

PubMed DOI Target Context # Activities
20638855 10.1016/j.bmc.2010.06.055 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine