Compound Detail
CHEMBL2216771
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Basic Information
| ChEMBL ID | CHEMBL2216771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IANOEARWEWNMSC-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
3.63
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 6.8 | 5.8 | 160.0 | 2 |
| KB CHEMBL398 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human CPT1B | 21504156 |
| KB | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity in human KB cells | 21504156 |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human CPT1A | 21504156 |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of human CPT2 | 21504156 |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CPT1B (unknown origin) in KB cells | 38621327 |
| Unchecked | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of human FAO | 21504156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504156 | 10.1021/jm100809g | Unchecked | 2 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 2, mitochondrial | 2 |
| 21504156 | 10.1021/jm100809g | KB | 1 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 1, liver isoform | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
Data from ChEMBL 36 via Core Engine