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Compound Detail

CHEMBL338834

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O=C(/C=C/c1ccc(F)cc1)Oc1ccc(/C=C2\CCCCC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338834
Phase Preclinical
Structure Type MOL
InChI Key CTZBRFXRGILPQU-ZUJOODJSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.97
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.44
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 C22H19FO3
MW 350.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.36

Activity Summary

IC50 3 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.84 4.84 14400.0 1
MOLT-4
CHEMBL614177
 IC50 4.58 4.58 26600.0 1
L1210
CHEMBL386
 IC50 4.51 4.51 30900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 14400.0 nM 4.84 Concentration required to inhibit 50% of cell growth on CEM lymphocytes. 11052798
MOLT-4 IC50 = 26600.0 nM 4.58 Concentration required to inhibit 50% of cell growth on human Molt 4/C8 cells. 11052798
L1210 IC50 = 30900.0 nM 4.51 Concentration required to inhibit 50% of cell growth on murine L1210 cells. 11052798

Literature References

PubMed DOI Target Context # Activities
11052798 10.1021/jm000058o P388 1
11052798 10.1021/jm000058o L1210 1
11052798 10.1021/jm000058o MOLT-4 1
11052798 10.1021/jm000058o CCRF-CEM 1

Data from ChEMBL 36 via Core Engine