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Compound Detail

CHEMBL46826

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O=C1c2c(O)cccc2Cc2cc(Cc3ccc(O)cc3)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46826
Phase Preclinical
Structure Type MOL
InChI Key HAUHBQPZTRIQHF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.53
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16O4
MW 332.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.97

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.4 6.4 400.0 1
Liposome
CHEMBL614676
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 400.0 nM 6.4 Antiproliferative activity against HaCaT cells 8201600
Liposome IC50 = 14000.0 nM 4.85 Inhibition of 2,2'-azobis(2-aminopropane)hydrochloride (AAPH) induced lipid pero... 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 Liposome 1
8201600 10.1021/jm00037a017 HaCaT 1
8201600 10.1021/jm00037a017 No relevant target 1

Data from ChEMBL 36 via Core Engine