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Compound Detail

CHEMBL2114282

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COC(=O)C(CCc1ccccc1)c1ccc2c(c1O)C(=O)c1c(O)cccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114282
Phase Preclinical
Structure Type MOL
InChI Key GCIKYXOLEUHQLT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.12
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22O5
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 1300.0 nM 5.89 Antiproliferative activity (AA) against HaCaT keratinocytes. 9276024

Literature References

PubMed DOI Target Context # Activities
9276024 10.1021/jm9701785 HaCaT 2
9276024 10.1021/jm9701785 Molecular identity unknown 1
9276024 10.1021/jm9701785 Arachidonate 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine