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Compound Detail

CHEMBL2216785

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CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216785
Phase Preclinical
Structure Type MOL
InChI Key PIIALPQJIBSJRM-HXUWFJFHSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
2.32
ALogP
5
HBA
2
HBD
99.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H41N3O5
MW 451.61
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 6.4525 30.0 4
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL1293194
 IC50 6.89 6.33 130.0 2
KB
CHEMBL398
 IC50 6.68 6.68 210.0 1
Carnitine O-palmitoyltransferase 2, mitochondrial
CHEMBL3238
 IC50 5.27 5.27 5400.0 1
Carnitine O-palmitoyltransferase 1, muscle isoform
CHEMBL2216739
 IC50 5.26 4.665 5440.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of rat FAO 21504156
Unchecked IC50 = 130.0 nM 6.89 Inhibition of carnitine palmitoyltransferase in rat liver mitochondria assessed ... 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 130.0 nM 6.89 Inhibition of CPT1A (unknown origin) 38621327
KB IC50 = 210.0 nM 6.68 Cytotoxicity in human KB cells 21504156
Unchecked IC50 = 730.0 nM 6.14 Inhibition of human FAO 21504156
Carnitine O-palmitoyltransferase 1, liver isoform IC50 = 1700.0 nM 5.77 Inhibition of human CPT1A 21504156
Carnitine O-palmitoyltransferase 2, mitochondrial IC50 = 5400.0 nM 5.27 Inhibition of human CPT2 21504156
Unchecked IC50 = 5440.0 nM 5.26 Inhibition of carnitine palmitoyltransferase in rat heart mitochondria assessed ... 21504156
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 5440.0 nM 5.26 Inhibition of CPT1B (unknown origin) 38621327
Carnitine O-palmitoyltransferase 1, muscle isoform IC50 = 85300.0 nM 4.07 Inhibition of human CPT1B 21504156

Literature References

PubMed DOI Target Context # Activities
21504156 10.1021/jm100809g Unchecked 4
21504156 10.1021/jm100809g Mus musculus 3
21504156 10.1021/jm100809g KB 1
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 2, mitochondrial 1
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, muscle isoform 1
21504156 10.1021/jm100809g Carnitine O-palmitoyltransferase 1, liver isoform 1
21504156 10.1021/jm100809g Rattus norvegicus 1
21504156 10.1021/jm100809g No relevant target 1
38621327 10.1016/j.ejmech.2024.116408 Carnitine O-palmitoyltransferase 1, liver isoform 1
38621327 10.1016/j.ejmech.2024.116408 Carnitine O-palmitoyltransferase 1, muscle isoform 1

Data from ChEMBL 36 via Core Engine