Compound Detail

CHEMBL17168

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CCCCCCCCCCCC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17168
Phase	Preclinical
Structure Type	MOL
InChI Key	HAAFPJPFMNRFMB-VVSUKSJXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.6

MW (Da)

5.55

ALogP

HBA

HBD

40.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.15

Ki 1 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	9.15	7.655	0.7	2
Lanosterol synthase CHEMBL3262	Ki	7.55	7.55	28.0	1
Lanosterol synthase CHEMBL3262	IC50	7.0	6.98	100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	0.7	nM	9.15	Inhibitory concentration against cholesterol biosynthesis in HepG2 cells.	-
Lanosterol synthase	Ki	=	28.0	nM	7.55	Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)	-
Lanosterol synthase	IC50	=	100.0	nM	7.0	Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)	-
Lanosterol synthase	IC50	=	110.0	nM	6.96	Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained fro...	1404239
HepG2	IC50	=	700.0	nM	6.16	Compound was tested for inhibition of cholesterol biosynthesis in HepG2 cells fr...	1404239

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(00)80309-1	Lanosterol synthase	2
-	10.1016/S0960-894X(00)80309-1	HepG2	1
1404239	10.1021/jm00097a017	Lanosterol synthase	1
1404239	10.1021/jm00097a017	HepG2	1

Data from ChEMBL 36 via Core Engine