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Compound Detail

CHEMBL3751869

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CCOC(=O)[C@H](C)[C@@H]1C[C@@]2(C)C(=CC1=O)C=CC[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3751869
Phase Preclinical
Structure Type MOL
InChI Key OHJUJCOYKITUHW-GMIGKAJZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
3.30
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24O3
MW 276.38
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.95

Activity Summary

IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N9
CHEMBL613516
 IC50 4.23 4.22 58900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N9 IC50 = 58900.0 nM 4.23 Antiinflammatory activity in mouse N9 cells assessed as inhibition of LPS-induce... 26617964
N9 IC50 = 60900.0 nM 4.21 Cytotoxicity against mouse N9 cells after 24 hrs by MTT assay 26617964

Literature References

PubMed DOI Target Context # Activities
26617964 10.1021/acsmedchemlett.5b00241 N9 3

Data from ChEMBL 36 via Core Engine