Compound Detail
CHEMBL3431807
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O=C([O-])c1cccc(-c2csc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL3431807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOSOFKKSSVFHKG-VEIFNGETSA-M |
| Parent Compound | CHEMBL3431806 |
| Active Moiety | CHEMBL3431806 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.64
ALogP
5
HBA
1
HBD
79.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 7.71 | 7.71 | 19.6 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 7.02 | 7.02 | 96.4 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 4.54 | 4.54 | 28745.5 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL4037 | IC50 | 4.3 | 4.3 | 49563.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 19.65 | nM | 7.71 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 96.4 | nM | 7.02 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 28745.5 | nM | 4.54 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 49563.7 | nM | 4.3 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 2, mitochondrial | 2 |
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 1, liver isoform | 2 |
| - | 10.6019/CHEMBL3431459 | No relevant target | 2 |
| - | 10.6019/CHEMBL3431459 | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
Data from ChEMBL 36 via Core Engine