Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2216798

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCCCCCCCC1(C(C)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216798
Phase Preclinical
Structure Type MOL
InChI Key KRGLKGMKCQCBLJ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

280.5
MW (Da)
6.45
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H36O
MW 280.50
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.49

Activity Summary

EC50 6 meas. best 6.0
IC50 3 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.4 7.36 40.0 2
KB
CHEMBL398
 IC50 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 EC50 6.0 5.92 1000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 40.0 nM 7.4 Inhibition of rat FAO 21504156
Unchecked IC50 = 48.0 nM 7.32 Inhibition of carnitine palmitoyltransferase in Sprague-Dawley rat liver mitocho... 21504156
KB IC50 = 310.0 nM 6.51 Cytotoxicity in human KB cells 21504156
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of carnitine palmitoyltransferase in hepatocytes isolated from 48 hrs... 21504156
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of carnitine palmitoyltransferase in hepatocytes isolated from 48 hrs... 21504156
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of carnitine palmitoyltransferase in hepatocytes isolated from 48 hrs... 21504156
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of carnitine palmitoyltransferase in hepatocytes isolated from 48 hrs... 21504156
Unchecked EC50 = 1000.0 nM 6.0 Inhibition of carnitine palmitoyltransferase in hepatocytes isolated from 48 hrs... 21504156
Unchecked EC50 = 3000.0 nM 5.52 Inhibition of carnitine palmitoyltransferase in perfused rat heart assessed as r... 21504156

Literature References

PubMed DOI Target Context # Activities
21504156 10.1021/jm100809g Unchecked 10
21504156 10.1021/jm100809g Rattus norvegicus 2
21504156 10.1021/jm100809g KB 1
21504156 10.1021/jm100809g Cavia porcellus 1
21504156 10.1021/jm100809g Sus scrofa 1
21504156 10.1021/jm100809g NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine