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Compound Detail

CHEMBL1945702

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COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1945702
Phase Preclinical
Structure Type MOL
InChI Key XMQLRMQKCIIQEY-XVNBXDOJSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.33
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.16

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
28256373 10.1016/j.bmcl.2017.02.038 RAW264.7 9
22136336 10.1021/jm2012062 Low molecular weight protein-tyrosine phosphatase A 2
22136336 10.1021/jm2012062 Phosphotyrosine-protein phosphatase PTPB 2
22136336 10.1021/jm2012062 No relevant target 1

Data from ChEMBL 36 via Core Engine