Compound Detail
CHEMBL3431893
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COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3431893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZTWYVYWNVALLY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.0
MW (Da)
4.56
ALogP
7
HBA
2
HBD
131.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 6.22 | 6.22 | 597.9 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 6.05 | 6.05 | 889.9 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 5.96 | 5.96 | 1094.6 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 4.28 | 4.28 | 52171.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 597.9 | nM | 6.22 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 889.9 | nM | 6.05 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 1094.6 | nM | 5.96 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 52171.4 | nM | 4.28 | 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 | Carnitine O-palmitoyltransferase 1, muscle isoform | 1 |
Data from ChEMBL 36 via Core Engine