Compound Detail
CHEMBL3431721
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COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
Basic Information
| ChEMBL ID | CHEMBL3431721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAIWJTHZXZGIBZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
3.54
ALogP
8
HBA
2
HBD
135.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 7.18 | 7.18 | 65.4 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 7.1 | 7.1 | 80.1 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 6.07 | 6.07 | 843.7 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 4.39 | 4.39 | 40947.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 65.4 | nM | 7.18 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 80.1 | nM | 7.1 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 843.7 | nM | 6.07 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 40947.4 | nM | 4.39 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3431459 | No relevant target | 3 |
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 2, mitochondrial | 2 |
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 1, liver isoform | 2 |
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
Data from ChEMBL 36 via Core Engine