Compound Detail
CHEMBL4081530
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Basic Information
| ChEMBL ID | CHEMBL4081530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRCYNFACSZBPNM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
313.5
MW (Da)
5.54
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL3216 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 32360.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3763.0 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 1.733 | hr | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 8.333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of Wistar rat heart mitochondrial CPT-1 assessed as reduction in conv... | 28277663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28277663 | 10.1021/acs.jmedchem.6b01592 | ADMET | 12 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | Plasma | 8 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | Heart | 4 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | Liver | 2 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | Cytochrome P450 2D6 | 1 |
| 28277663 | 10.1021/acs.jmedchem.6b01592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine