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Compound Detail

CHEMBL486590

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COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486590
Phase Preclinical
Structure Type MOL
InChI Key CPCPHNWWTJLXKQ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.90
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O7
MW 344.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 1.20

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
469554 10.1021/np50001a002 L1210 1
8882428 10.1021/np960057s Monocyte 1
14510616 10.1021/np030020p RBL-2H3 1
14510616 10.1021/np030020p ADMET 1
16124757 10.1021/np050060o NCI-H460 1
16124757 10.1021/np050060o SF-268 1
28049590 10.1016/j.bmcl.2016.12.051 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1

Data from ChEMBL 36 via Core Engine