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Compound Detail

CHEMBL2296850

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COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296850
Phase Preclinical
Structure Type MOL
InChI Key XETOITZIRLVDCN-VMPITWQZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
3.76
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FO5
MW 346.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 7.3 7.3 50.5 1
A549
CHEMBL392
 IC50 6.96 6.96 108.3 1
HeLa
CHEMBL399
 IC50 6.84 6.84 144.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 50.5 nM 7.3 Cytotoxicity against Homo sapiens (human) HCT15 cells assessed as cell viability... -
A549 IC50 = 108.3 nM 6.96 Cytotoxicity against Homo sapiens (human) A549 cells assessed as cell viability ... -
HeLa IC50 = 144.4 nM 6.84 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