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Compound Detail

CHEMBL3105275

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COc1cccc(/C=C2\CCC/C(=C\c3cccc(OC)c3)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3105275
Phase Preclinical
Structure Type MOL
InChI Key QZHAPKOWNOKGFV-KLCVKJMQSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.92
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22O3
MW 334.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.32

Activity Summary

IC50 5 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.93 4.93 11610.0 1
HepG2
CHEMBL395
 IC50 4.85 4.85 14030.0 1
NCI-H460
CHEMBL396
 IC50 4.79 4.79 16350.0 1
HT-1080
CHEMBL614580
 IC50 4.65 4.65 22160.0 1
MRC5
CHEMBL614181
 IC50 4.34 4.34 45970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 11610.0 nM 4.93 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 36758308
HepG2 IC50 = 14030.0 nM 4.85 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36758308
NCI-H460 IC50 = 16350.0 nM 4.79 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 36758308
HT-1080 IC50 = 22160.0 nM 4.65 Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... 36758308
MRC5 IC50 = 45970.0 nM 4.34 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 36758308

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 4
29223100 10.1016/j.ejmech.2017.11.048 Nuclear factor erythroid 2-related factor 2 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1
36758308 10.1016/j.ejmech.2023.115191 NCI-H460 1
36758308 10.1016/j.ejmech.2023.115191 A549 1
36758308 10.1016/j.ejmech.2023.115191 HepG2 1
36758308 10.1016/j.ejmech.2023.115191 HT-1080 1
36758308 10.1016/j.ejmech.2023.115191 MRC5 1
36758308 10.1016/j.ejmech.2023.115191 ADMET 1

Data from ChEMBL 36 via Core Engine