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Compound Detail

CHEMBL2216774

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O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2ccccn2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216774
Phase Preclinical
Structure Type MOL
InChI Key BOUYMYAAZCWWFQ-LJQANCHMSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.34
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2S
MW 379.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 7.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 7.71 7.705 19.6 2
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL3216
 IC50 6.89 6.89 130.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL3858
 IC50 6.89 6.89 127.6 1
KB
CHEMBL398
 IC50 6.39 6.39 410.0 1
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL3238
 IC50 5.32 5.32 4800.0 2
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL4037
 IC50 4.51 4.51 30697.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 19.6 nM 7.71 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 20.0 nM 7.7 Inhibition of human CPT1A 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 130.0 nM 6.89 Maximal inhibition of rat CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 127.6 nM 6.89 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, liver isoform -
KB IC50 = 410.0 nM 6.39 Cytotoxicity in human KB cells 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 4800.0 nM 5.32 Inhibition of human CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 4830.1 nM 5.32 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 -
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 30700.0 nM 4.51 Inhibition of rat CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 30697.2 nM 4.51 SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2 -

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

Data from ChEMBL 36 via Core Engine