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Compound Detail

CHEMBL458049

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COc1ccc(CCC(=O)O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458049
Phase Preclinical
Structure Type MOL
InChI Key LHHKQWQTBCTDQM-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
1.72
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.80
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 C11H14O4
MW 210.23
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.28

Literature References

PubMed DOI Target Context # Activities
22925447 10.1016/j.bmc.2012.07.043 U-937 7
15387643 10.1021/np040080a RBL-2H3 1
22925447 10.1016/j.bmc.2012.07.043 PBMC 1
22925447 10.1016/j.bmc.2012.07.043 Jurkat 1
22925447 10.1016/j.bmc.2012.07.043 No relevant target 1
26395057 10.1016/j.bmc.2015.09.007 Alpha amylase 1

Data from ChEMBL 36 via Core Engine