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Compound Detail

CHEMBL2216778

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COc1ccc(Cl)cc1S(=O)(=O)N1CC(C(=O)O)Oc2ccc(C(=O)Nc3cccc(F)c3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216778
Phase Preclinical
Structure Type MOL
InChI Key RMZZHWOSLFWWAJ-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

520.9
MW (Da)
3.78
ALogP
6
HBA
2
HBD
122.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClFN2O7S
MW 520.92
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.63

Activity Summary

IC50 9 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 7.8 7.795 16.0 2
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL2216739
 IC50 7.8 6.2467 16.0 3
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL3216
 IC50 7.52 7.52 30.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL3858
 IC50 7.52 6.695 30.1 2
KB
CHEMBL398
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 16.0 nM 7.8 Inhibition of human CPT1A 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 16.0 nM 7.8 Inhibition of CPT1B (unknown origin) in KB cells 38621327
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 16.2 nM 7.79 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 30.0 nM 7.52 Maximal inhibition of rat CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 30.1 nM 7.52 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
KB IC50 = 1340.0 nM 5.87 Cytotoxicity in human KB cells 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 1340.0 nM 5.87 Inhibition of rat hepatocytes CPT1A 38621327
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 3400.0 nM 5.47 Inhibition of human CPT1B 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 3411.8 nM 5.47 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3431459 No relevant target 3
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 2, mitochondrial 2
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, muscle isoform 2
- 10.6019/CHEMBL3431459 Carnitine O-palmitoyltransferase 2, mitochondrial 2
- 10.6019/CHEMBL3431459 Carnitine O-palmitoyltransferase 1, liver isoform 2
21504156 10.1021/jm100809g KB 1
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, liver isoform 1
- 10.6019/CHEMBL3431459 Carnitine O-palmitoyltransferase 1, muscle isoform 1
38621327 10.1016/j.ejmech.2024.116408 Carnitine O-palmitoyltransferase 1, muscle isoform 1
38621327 10.1016/j.ejmech.2024.116408 Carnitine O-palmitoyltransferase 1, liver isoform 1

Data from ChEMBL 36 via Core Engine