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Compound Detail

CHEMBL4241131

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COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241131
Phase Preclinical
Structure Type MOL
InChI Key PGGVEPQTPAGFIC-JMQWPVDRSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.91
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H22O6
MW 430.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.18

Activity Summary

IC50 4 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DLD-1
CHEMBL614285
 IC50 4.79 4.79 16200.0 1
A-431
CHEMBL614069
 IC50 4.77 4.77 16900.0 1
A549
CHEMBL392
 IC50 4.69 4.69 20300.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DLD-1 IC50 = 16200.0 nM 4.79 Cytotoxicity against human DLD1 cells preincubated for 4 hrs followed by incubat... 29605808
A-431 IC50 = 16900.0 nM 4.77 Cytotoxicity against human A431 cells preincubated for 4 hrs followed by incubat... 29605808
A549 IC50 = 20300.0 nM 4.69 Cytotoxicity against human A549 cells preincubated for 4 hrs followed by incubat... 29605808
MCF7 IC50 = 21200.0 nM 4.67 Cytotoxicity against human MCF7 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