Compound Detail
CHEMBL3431537
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O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccc3[nH]c(=O)[nH]c3c2)no1
Basic Information
| ChEMBL ID | CHEMBL3431537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCHMTERDWPJFRB-GOSISDBHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
3.04
ALogP
6
HBA
2
HBD
117.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 7.45 | 7.45 | 35.4 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 6.32 | 6.32 | 475.2 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 4.88 | 4.88 | 13165.4 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL4037 | IC50 | 4.82 | 4.82 | 14992.3 | 1 |
| Carnitine O-palmitoyltransferase 2, mitochondrial CHEMBL3238 | IC50 | 4.16 | 4.16 | 69425.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 35.4 | nM | 7.45 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 475.2 | nM | 6.32 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 13165.4 | nM | 4.88 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 14992.3 | nM | 4.82 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 | - |
| Carnitine O-palmitoyltransferase 2, mitochondrial | IC50 | = | 69425.8 | nM | 4.16 | 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