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Compound Detail

CHEMBL296462

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COc1ccc(OC)c(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296462
Phase Preclinical
Structure Type MOL
InChI Key FETXHEWTZKEYQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.84
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.57
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 C23H20O5
MW 376.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.74

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 200.0 nM 6.7 Antiproliferative activity against HaCaT cells 8201600

Literature References

PubMed DOI Target Context # Activities
8201600 10.1021/jm00037a017 Unchecked 2
8201600 10.1021/jm00037a017 Arachidonate 5-lipoxygenase 1
8201600 10.1021/jm00037a017 HaCaT 1
8201600 10.1021/jm00037a017 No relevant target 1

Data from ChEMBL 36 via Core Engine