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Compound Detail

CHEMBL3594242

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CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594242
Phase Preclinical
Structure Type MOL
InChI Key OJOBWKNNIJPJRN-ICBUKYEUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.67
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.58

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3700.0 nM 5.43 Antiinflammatory activity in C57BL6/J mouse BV2 cells assessed as inhibition of ... 26110443

Literature References

PubMed DOI Target Context # Activities
26110443 10.1021/np500951s NON-PROTEIN TARGET 2
26110443 10.1021/np500951s Coxsackievirus B3 1
26110443 10.1021/np500951s Mus musculus 1

Data from ChEMBL 36 via Core Engine