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Compound Detail

CHEMBL5406128

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COc1cc(/C=C/C=O)c(OC)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406128
Phase Preclinical
Structure Type MOL
InChI Key UNJGRTWTVUCBCK-ONEGZZNKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
1.62
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12O4
MW 208.21
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.21

Activity Summary

EC50 1 meas. best 5.41
IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.41 5.41 3890.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3890.0 nM 5.41 Induction of cell surface translocation of MR1 in human HeLa overexpressing MR1 ... 37638616
Unchecked IC50 = 7340.0 nM 5.13 Inhibition of 5-OR-RU induced activation of mouse TG40 cells transfected with MA... 37638616

Literature References

PubMed DOI Target Context # Activities
37638616 10.1021/acs.jmedchem.3c01122 Unchecked 7
37638616 10.1021/acs.jmedchem.3c01122 HeLa 2

Data from ChEMBL 36 via Core Engine