Compound Detail
CHEMBL2216780
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Basic Information
| ChEMBL ID | CHEMBL2216780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAZGHRFRENNQAG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.3
MW (Da)
4.74
ALogP
4
HBA
3
HBD
112.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| KB CHEMBL398 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL4037 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human CPT1A | 21504156 |
| KB | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity in human KB cells | 21504156 |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of human CPT1B | 21504156 |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 28500.0 | nM | 4.54 | Inhibition of rat CPT2 | 21504156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504156 | 10.1021/jm100809g | KB | 1 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 2, mitochondrial | 1 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 1, liver isoform | 1 |
Data from ChEMBL 36 via Core Engine