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Compound Detail

CHEMBL5430698

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COc1cc(O)ccc1/C=C/C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430698
Phase Preclinical
Structure Type MOL
InChI Key MRCGVXARHKOYKU-NSCUHMNNSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
1.61
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10O3
MW 178.19
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.26

Activity Summary

EC50 1 meas. best 5.28
IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.28 5.28 5270.0 1
Unchecked
CHEMBL612545
 IC50 5.1 5.1 7930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 5270.0 nM 5.28 Induction of cell surface translocation of MR1 in human HeLa overexpressing MR1 ... 37638616
Unchecked IC50 = 7930.0 nM 5.1 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