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Compound Detail

CHEMBL96582

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COC(=O)C(C)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL96582
Phase Preclinical
Structure Type MOL
InChI Key XHTNZFPTDUHIBV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.51
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.71
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 C18H16O5
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.91

Activity Summary

IC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 800.0 nM 6.1 Antiproliferative activity (AA) against HaCaT keratinocytes. 9276024

Literature References

PubMed DOI Target Context # Activities
9276024 10.1021/jm9701785 Arachidonate 5-lipoxygenase 1
9276024 10.1021/jm9701785 HaCaT 1

Data from ChEMBL 36 via Core Engine