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Compound Detail

CHEMBL509720

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COc1c(C(=O)O)cc(/C=C/c2ccc(C(=O)O)c(O)c2)cc1-c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509720
Phase Preclinical
Structure Type MOL
InChI Key IVQLZNBXAKYUSK-SNAWJCMRSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.23
ALogP
5
HBA
3
HBD
117.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16O7
MW 380.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.24

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
18722777 10.1016/j.bmc.2008.07.090 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine