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Compound Detail

CHEMBL114113

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

Basic Information

ChEMBL ID CHEMBL114113
Phase Preclinical
Structure Type MOL
InChI Key HSNUXANXVHLGQT-HXUWFJFHSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.74
ALogP
5
HBA
1
HBD
95.9
PSA (Ų)
0.17
QED
0
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H44NO6P
MW 437.56
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.46

Activity Summary

IC50 6 meas. best 5.52
Ki 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.52 4.7325 3000.0 4
Rattus norvegicus
CHEMBL376
 IC50 5.47 5.01 3400.0 2
Carnitine O-palmitoyltransferase 1, liver isoform
CHEMBL3858
 Ki 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 Ki 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of carnitine palmitoyltransferase in 18 hr fasted rat hepatocytes 21504156
Rattus norvegicus IC50 = 3400.0 nM 5.47 Inhibition of production of ketones in rat liver hepatocytes from 18 hr fasted r... 7658430
Carnitine O-palmitoyltransferase 1, liver isoform Ki = 3600.0 nM 5.44 In vitro inhibition of carnitine palmitoyltransferase I with respect to palmitoy... 7658430
Unchecked Ki = 3600.0 nM 5.44 Competitive inhibition of carnitine palmitoyltransferase using palmitoyl-CoA 21504156
Unchecked IC50 = 17400.0 nM 4.76 Inhibition of carnitine palmitoyltransferase in rat liver mitochondria assessed ... 21504156
Rattus norvegicus IC50 = 28000.0 nM 4.55 Inhibition of production of ketones in rat liver homogenates 7658430
Unchecked IC50 = 36000.0 nM 4.44 Inhibition of carnitine palmitoyltransferase in 18 hr fasted rat liver homogenat... 21504156
Unchecked IC50 = 62000.0 nM 4.21 Inhibition of carnitine palmitoyltransferase in rat heart mitochondria assessed ... 21504156

Literature References

PubMed DOI Target Context # Activities
7658430 10.1021/jm00018a003 Rattus norvegicus 8
21504156 10.1021/jm100809g Unchecked 5
21504156 10.1021/jm100809g Rattus norvegicus 2
7658430 10.1021/jm00018a003 Carnitine O-palmitoyltransferase 1, liver isoform 1

Data from ChEMBL 36 via Core Engine