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Compound Detail

CHEMBL2216779

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COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216779
Phase Preclinical
Structure Type MOL
InChI Key SPZKHICEEDMLAD-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

486.9
MW (Da)
4.05
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClN2O6S
MW 486.93
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 11 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 7.69 7.685 20.6 2
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL2216739
 IC50 7.68 7.68 21.0 1
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL3216
 IC50 7.26 7.26 55.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL3858
 IC50 7.26 6.61 55.0 2
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL3238
 IC50 6.13 6.13 739.5 2
KB
CHEMBL398
 IC50 5.96 5.96 1090.0 1
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL4037
 IC50 5.5 5.305 3200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 20.6 nM 7.69 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 21.0 nM 7.68 Inhibition of human CPT1A 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 21.0 nM 7.68 Inhibition of CPT1B (unknown origin) in KB cells 38621327
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 55.0 nM 7.26 Maximal inhibition of rat CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 55.0 nM 7.26 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 740.0 nM 6.13 Inhibition of human CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 739.5 nM 6.13 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 -
KB IC50 = 1090.0 nM 5.96 Cytotoxicity in human KB cells 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 1090.0 nM 5.96 Inhibition of rat hepatocytes CPT1A 38621327
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 3200.0 nM 5.5 Inhibition of rat CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 7821.5 nM 5.11 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 -

Literature References

PubMed DOI Target Context # Activities
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
- 10.6019/CHEMBL3431459 No relevant target 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