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Compound Detail

CHEMBL3809611

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O=C(/C=C/c1cc(F)ccc1F)c1c(O)cc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809611
Phase Preclinical
Structure Type MOL
InChI Key YGXAHXUFPHNQBX-DAFODLJHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

292.2
MW (Da)
2.98
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.60
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 C15H10F2O4
MW 292.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.17 7.17 68.0 1
HeLa
CHEMBL399
 IC50 7.17 7.17 68.0 1
A549
CHEMBL392
 IC50 6.86 6.86 137.0 1
A-375
CHEMBL613859
 IC50 6.56 6.56 274.0 1
A498
CHEMBL614516
 IC50 6.56 6.56 274.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 68.0 nM 7.17 Antiproliferative activity against human HeLa cells 27217001
HepG2 IC50 = 68.0 nM 7.17 Antiproliferative activity against human HepG2 cells 27217001
A549 IC50 = 137.0 nM 6.86 Antiproliferative activity against human A549 cells 27217001
A498 IC50 = 274.0 nM 6.56 Antiproliferative activity against human A498 cells 27217001
A-375 IC50 = 274.0 nM 6.56 Antiproliferative activity against human A375 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
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