Compound Detail
CHEMBL3431771
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COc1ccc(Cl)cc1S(=O)(=O)N1CC[S+]([O-])c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL3431771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUCAEKSKKHOCR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
3.54
ALogP
6
HBA
2
HBD
136.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 6.66 | 6.66 | 219.9 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 6.65 | 6.65 | 224.8 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 6.59 | 6.59 | 259.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 219.9 | nM | 6.66 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 224.8 | nM | 6.65 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 259.2 | nM | 6.59 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | - |
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