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Compound Detail

CHEMBL2296854

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COc1ccc(OC)c(/C=C/C(=O)c2ccccc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296854
Phase Preclinical
Structure Type MOL
InChI Key CCSCNFZPDDNYMT-VQHVLOKHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.74
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15FO3
MW 286.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.21 7.21 61.1 1
HeLa
CHEMBL399
 IC50 7.02 7.02 96.1 1
A549
CHEMBL392
 IC50 6.95 6.95 113.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 61.1 nM 7.21 Cytotoxicity against Homo sapiens (human) HCT15 cells assessed as cell viability... -
HeLa IC50 = 96.1 nM 7.02 Cytotoxicity against Homo sapiens (human) HeLa cells assessed as cell viability ... -
A549 IC50 = 113.5 nM 6.95 Cytotoxicity against Homo sapiens (human) A549 cells assessed as cell viability ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0520-9 A549 5
- 10.1007/s00044-013-0520-9 HeLa 5
- 10.1007/s00044-013-0520-9 HCT-15 1

Data from ChEMBL 36 via Core Engine