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Compound Detail

CHEMBL2114397

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C[N+](C)(C)C[C@H](N)CC(=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2114397
Phase Preclinical
Structure Type MOL
InChI Key DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
-1.84
ALogP
3
HBA
1
HBD
66.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H16N2O2
MW 160.22
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.42

Activity Summary

IC50 10 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL4037
 IC50 6.1 5.695 800.0 2
KB
CHEMBL398
 IC50 6.01 6.01 970.0 1
Unchecked
CHEMBL612545
 IC50 5.5 5.2975 3200.0 4
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL3238
 IC50 5.41 5.41 3900.0 1
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL3216
 IC50 4.56 4.56 27300.0 1
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 4.12 4.12 76400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 800.0 nM 6.1 Inhibition of CPT2 in 24 hrs fasted rat liver mitochondria assessed as palmitoyl... 21504156
KB IC50 = 970.0 nM 6.01 Cytotoxicity in human KB cells 21504156
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of carnitine palmitoyltransferase in 20 hrs fasted Sprague-Dawley rat... 21504156
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of carnitine palmitoyltransferase in rat mitochondria 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 3900.0 nM 5.41 Inhibition of human CPT2 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 5100.0 nM 5.29 Inhibition of rat CPT2 21504156
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of carnitine palmitoyltransferase in 24 hrs fasted rat liver mitochon... 21504156
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of carnitine palmitoyltransferase in 20 hrs fasted Sprague-Dawley rat... 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 27300.0 nM 4.56 Maximal inhibition of rat CPT1A 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 76400.0 nM 4.12 Inhibition of human CPT1A 21504156

Literature References

PubMed DOI Target Context # Activities
21504156 10.1021/jm100809g Rattus norvegicus 6
3612690 10.1021/jm00391a030 Rattus norvegicus 4
21504156 10.1021/jm100809g Unchecked 4
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 2, mitochondrial 3
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, muscle isoform 2
21504156 10.1021/jm100809g KB 1
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, liver isoform 1

Data from ChEMBL 36 via Core Engine