Compound Detail
CHEMBL3431890
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CCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL3431890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REERKRBKYBMTKU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.0
MW (Da)
4.02
ALogP
9
HBA
2
HBD
144.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL3858 | IC50 | 7.21 | 7.21 | 61.9 | 1 |
| Carnitine O-palmitoyltransferase 1, liver isoform CHEMBL1293194 | IC50 | 6.74 | 6.74 | 180.6 | 1 |
| Carnitine O-palmitoyltransferase 1, muscle isoform CHEMBL2216739 | IC50 | 6.15 | 6.15 | 703.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 61.9 | nM | 7.21 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, liver isoform | IC50 | = | 180.6 | nM | 6.74 | SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform | - |
| Carnitine O-palmitoyltransferase 1, muscle isoform | IC50 | = | 703.4 | nM | 6.15 | 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