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Compound Detail

CHEMBL45104

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COc1ccc(C(=O)c2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45104
Phase Preclinical
Structure Type MOL
InChI Key ONBOREVUWXZLHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.47
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O5
MW 360.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.62

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 1700.0 nM 5.77 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