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Compound Detail

CHEMBL3330530

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COc1ccc2cc(-c3ccc(CO)cc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330530
Phase Preclinical
Structure Type MOL
InChI Key ZEPBVCFUOQMAGB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
4.01
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O2
MW 264.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.04

Activity Summary

IC50 3 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.1 5.1 7900.0 1
HeLa
CHEMBL399
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 7900.0 nM 5.1 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 25240702
HeLa IC50 = 9100.0 nM 5.04 Cytotoxicity against human HeLa cells after 72 hrs by sulforhodamine B assay 25240702

Literature References

PubMed DOI Target Context # Activities
25240702 10.1016/j.ejmech.2014.08.073 MDA-MB-231 1
25240702 10.1016/j.ejmech.2014.08.073 A549 1
25240702 10.1016/j.ejmech.2014.08.073 HeLa 1

Data from ChEMBL 36 via Core Engine