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Compound Detail

CHEMBL123271

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COC(=O)c1cc(O)c2c(c1)Cc1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123271
Phase Preclinical
Structure Type MOL
InChI Key VTHVBLVARLLTDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.02
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O5
MW 284.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.90

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 700.0 nM 6.16 Antiproliferative (inhibition of cell growth) activity against HaCaT cells (huma... 9371243

Literature References

PubMed DOI Target Context # Activities
9371243 10.1021/jm970292n Molecular identity unknown 2
9371243 10.1021/jm970292n HaCaT 2
9371243 10.1021/jm970292n No relevant target 1
9371243 10.1021/jm970292n Arachidonate 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine