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Compound Detail

CHEMBL4238412

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O=C(/C=C/c1ccc2c(c1)OCO2)c1cccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238412
Phase Preclinical
Structure Type MOL
InChI Key QJICFQCQPCHEOP-KBXRYBNXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.94
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.41
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 C26H18O6
MW 426.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.01

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.0 5.0 10000.0 1
DLD-1
CHEMBL614285
 IC50 4.78 4.78 16500.0 1
A549
CHEMBL392
 IC50 4.73 4.73 18700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... 29605808
DLD-1 IC50 = 16500.0 nM 4.78 Cytotoxicity against human DLD1 cells preincubated for 4 hrs followed by incubat... 29605808
A549 IC50 = 18700.0 nM 4.73 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 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 A-431 1
29605808 10.1016/j.ejmech.2018.03.063 A549 1

Data from ChEMBL 36 via Core Engine