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Compound Detail

CHEMBL3752929

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C[C@@H]1C(=O)C=CC2=CC(=O)C=C[C@@]21C

Basic Information

ChEMBL ID CHEMBL3752929
Phase Preclinical
Structure Type MOL
InChI Key OHUVEMAEPNSRDJ-PRHODGIISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

188.2
MW (Da)
1.83
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12O2
MW 188.23
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 2.51

Activity Summary

IC50 2 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N9
CHEMBL613516
IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N9 IC50 = 17600.0 nM 4.75 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 3

Data from ChEMBL 36 via Core Engine