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Compound Detail

CHEMBL2235287

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O=C(/C=C/c1ccccc1F)c1c(O)cc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2235287
Phase Preclinical
Structure Type MOL
InChI Key PCTYWXKXEOMGAS-AATRIKPKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

274.2
MW (Da)
2.84
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11FO4
MW 274.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.07

Activity Summary

IC50 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.54 7.54 29.0 1
A549
CHEMBL392
 IC50 6.84 6.84 146.0 1
A-375
CHEMBL613859
 IC50 6.84 6.84 146.0 1
HEK293
CHEMBL614818
 IC50 6.44 6.44 365.0 1
A498
CHEMBL614516
 IC50 6.14 6.14 729.0 1
HeLa
CHEMBL399
 IC50 5.63 5.63 2334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 29.0 nM 7.54 Antiproliferative activity against human HepG2 cells 27217001
A549 IC50 = 146.0 nM 6.84 Antiproliferative activity against human A549 cells 27217001
A-375 IC50 = 146.0 nM 6.84 Antiproliferative activity against human A375 cells 27217001
HEK293 IC50 = 365.0 nM 6.44 Cytotoxicity activity against HEK293 cells 27217001
A498 IC50 = 729.0 nM 6.14 Antiproliferative activity against human A498 cells 27217001
HeLa IC50 = 2334.0 nM 5.63 Antiproliferative activity against human HeLa cells 27217001

Literature References

PubMed DOI Target Context # Activities
27217001 10.1016/j.bmcl.2016.04.096 ADMET 5
27217001 10.1016/j.bmcl.2016.04.096 HepG2 2
- 10.1007/s00044-011-9640-2 Mus musculus 1
27217001 10.1016/j.bmcl.2016.04.096 HeLa 1
27217001 10.1016/j.bmcl.2016.04.096 A498 1
27217001 10.1016/j.bmcl.2016.04.096 A549 1
27217001 10.1016/j.bmcl.2016.04.096 HEK293 1
27217001 10.1016/j.bmcl.2016.04.096 A-375 1

Data from ChEMBL 36 via Core Engine