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Compound Detail

CHEMBL3809083

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COc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809083
Phase Preclinical
Structure Type MOL
InChI Key WZHPRXBIAPZLHL-CMDGGOBGSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
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 -0.31

Activity Summary

IC50 6 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.9 6.9 126.0 1
HepG2
CHEMBL395
 IC50 6.9 6.9 126.0 1
HeLa
CHEMBL399
 IC50 6.9 6.9 126.0 1
A-375
CHEMBL613859
 IC50 6.9 6.9 126.0 1
A498
CHEMBL614516
 IC50 6.9 6.9 126.0 1
HEK293
CHEMBL614818
 IC50 6.2 6.2 632.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 126.0 nM 6.9 Antiproliferative activity against human HeLa cells 27217001
A498 IC50 = 126.0 nM 6.9 Antiproliferative activity against human A498 cells 27217001
A549 IC50 = 126.0 nM 6.9 Antiproliferative activity against human A549 cells 27217001
A-375 IC50 = 126.0 nM 6.9 Antiproliferative activity against human A375 cells 27217001
HepG2 IC50 = 126.0 nM 6.9 Antiproliferative activity against human HepG2 cells 27217001
HEK293 IC50 = 632.0 nM 6.2 Cytotoxicity activity against HEK293 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 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
27217001 10.1016/j.bmcl.2016.04.096 HepG2 1

Data from ChEMBL 36 via Core Engine