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Compound Detail

CHEMBL4246378

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COc1ccccc1/C=C/C(=O)c1cccc(C(=O)/C=C/c2ccccc2OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4246378
Phase Preclinical
Structure Type MOL
InChI Key QDCJAQDMQKEGPR-YXLFCKQPSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.50
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22O4
MW 398.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.20

Activity Summary

IC50 5 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4680.0 1
DLD-1
CHEMBL614285
 IC50 5.16 5.16 6900.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16100.0 1
A549
CHEMBL392
 IC50 4.51 4.51 30700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... 29605808
Unchecked IC50 = 4680.0 nM 5.33 Inhibition of porcine brain tubulin polymerization measured every min for 1 hr 29605808
DLD-1 IC50 = 6900.0 nM 5.16 Cytotoxicity against human DLD1 cells preincubated for 4 hrs followed by incubat... 29605808
MCF7 IC50 = 16100.0 nM 4.79 Cytotoxicity against human MCF7 cells preincubated for 4 hrs followed by incubat... 29605808
A549 IC50 = 30700.0 nM 4.51 Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... 29605808

Literature References

PubMed DOI Target Context # Activities
29605808 10.1016/j.ejmech.2018.03.063 Mus musculus 80
29605808 10.1016/j.ejmech.2018.03.063 A-431 17
29605808 10.1016/j.ejmech.2018.03.063 Ehrlich 7
29605808 10.1016/j.ejmech.2018.03.063 Unchecked 3
29605808 10.1016/j.ejmech.2018.03.063 DLD-1 1
29605808 10.1016/j.ejmech.2018.03.063 MCF7 1
29605808 10.1016/j.ejmech.2018.03.063 WRL68 1
29605808 10.1016/j.ejmech.2018.03.063 A549 1

Data from ChEMBL 36 via Core Engine