Compound Detail

CHEMBL14341

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O=C([O-])C1(CCCCCc2ccc(Cl)cc2)CO1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL14341
Phase	Preclinical
Structure Type	MOL
InChI Key	VMVZSXFXGNJMPW-UHFFFAOYSA-M
Parent Compound	CHEMBL1204686
Active Moiety	CHEMBL1204686

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

268.7

MW (Da)

3.30

ALogP

HBA

HBD

49.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.3	4.7667	5000.0	3
KB CHEMBL398	IC50	4.22	4.22	59700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5000.0	nM	5.3	Inhibition of carnitine palmitoyltransferase in hepatocytes from fasted rat asse...	21504156
Unchecked	IC50	=	10400.0	nM	4.98	Inhibition of human FAO	21504156
KB	IC50	=	59700.0	nM	4.22	Cytotoxicity in human KB cells	21504156
Unchecked	IC50	=	95900.0	nM	4.02	Inhibition of rat FAO	21504156

PubMed	DOI	Target Context	# Activities
21504156	10.1021/jm100809g	Rattus norvegicus	18
21504156	10.1021/jm100809g	Unchecked	6
7057414	10.1021/jm00344a003	Rattus norvegicus	2
21504156	10.1021/jm100809g	Mus musculus	2
7057414	10.1021/jm00344a003	Mus musculus	1
7057414	10.1021/jm00344a003	Unchecked	1
21504156	10.1021/jm100809g	Sus scrofa	1
21504156	10.1021/jm100809g	KB	1
21504156	10.1021/jm100809g	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine