Compound Detail
CHEMBL3431883
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COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
Basic Information
| ChEMBL ID | CHEMBL3431883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUSNECGIOMMHBL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
551.4
MW (Da)
4.47
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 7.0 | 7.0 | 100.3 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 6.91 | 6.91 | 122.3 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 5.96 | 5.96 | 1090.5 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 4.11 | 4.11 | 78522.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 100.3 | nM | 7.0 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 122.3 | nM | 6.91 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 1090.5 | nM | 5.96 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 78522.7 | nM | 4.11 | 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