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Compound Detail

CHEMBL2296853

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COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296853
Phase Preclinical
Structure Type MOL
InChI Key QGNWUBPUCGAOFF-CMDGGOBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
3.75
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17FO4
MW 316.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.26 7.26 55.3 1
A549
CHEMBL392
 IC50 7.1 7.1 79.0 1
HeLa
CHEMBL399
 IC50 6.53 6.53 292.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 55.3 nM 7.26 Cytotoxicity against Homo sapiens (human) HCT15 cells assessed as cell viability... -
A549 IC50 = 79.0 nM 7.1 Cytotoxicity against Homo sapiens (human) A549 cells assessed as cell viability ... -
HeLa IC50 = 292.6 nM 6.53 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0520-9 HCT-15 1
- 10.1007/s00044-013-0520-9 A549 1
- 10.1007/s00044-013-0520-9 HeLa 1

Data from ChEMBL 36 via Core Engine