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Compound Detail

CHEMBL2216777

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COc1ccc(C)cc1S(=O)(=O)N1CCCc2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216777
Phase Preclinical
Structure Type MOL
InChI Key SQOXYOBZJLLXKB-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
113.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O6S
MW 494.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.58 7.58 26.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 6.8 6.8 158.9 2
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL3216
 IC50 6.75 6.75 180.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL3858
 IC50 6.73 6.73 185.9 1
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL3238
 IC50 5.55 5.55 2800.0 2
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL2216739
 IC50 5.46 5.46 3500.0 2
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL4037
 IC50 4.78 4.78 16700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 26.0 nM 7.58 Cytotoxicity in human KB cells 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 160.0 nM 6.8 Inhibition of human CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 158.9 nM 6.8 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 180.0 nM 6.75 Maximal inhibition of rat CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 185.9 nM 6.73 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 2800.0 nM 5.55 Inhibition of human CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 2800.1 nM 5.55 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 -
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 3500.0 nM 5.46 Inhibition of human CPT1B 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 3505.7 nM 5.46 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform -
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 16700.0 nM 4.78 Inhibition of rat CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 16719.1 nM 4.78 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
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

Data from ChEMBL 36 via Core Engine