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Compound Detail

CHEMBL3753054

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C[C@@H]1C(=O)C=CC2=CC(=O)C(O)=C[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3753054
Phase Preclinical
Structure Type MOL
InChI Key VLCRZPUGQUYCEU-JMCQJSRRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
1.72
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12O3
MW 204.22
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 2.64

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.64 6.64 230.0 1
N9
CHEMBL613516
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 26617964
N9 IC50 = 3300.0 nM 5.48 Antiinflammatory activity in mouse N9 cells assessed as inhibition of LPS-induce... 26617964

Literature References

PubMed DOI Target Context # Activities
26617964 10.1021/acsmedchemlett.5b00241 N9 8
26617964 10.1021/acsmedchemlett.5b00241 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine