Compound Detail

CHEMBL17470

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL17470
Phase	Preclinical
Structure Type	MOL
InChI Key	YSACNAXEZHCMEQ-MEPSBQSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.6

MW (Da)

6.13

ALogP

HBA

HBD

23.5

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.6

Ki 3 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-8 sterol isomerase ERG2 CHEMBL3224	Ki	9.4	9.4	0.4	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	9.3	9.3	0.5	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931	Ki	9.22	9.22	0.6	1
Cycloeucalenol cycloisomerase CHEMBL2366413	IC50	7.6	7.6	25.0	1
HepG2 CHEMBL395	IC50	7.16	7.16	70.0	1
Sterol-8,7-isomerase CHEMBL2366492	IC50	6.7	6.7	200.0	1
Delta(14)-sterol reductase CHEMBL2366411	IC50	6.52	6.52	300.0	1
Lanosterol synthase CHEMBL3262	IC50	5.7	5.7	2000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-8 sterol isomerase ERG2	Ki	=	0.4	nM	9.4	Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pe...	16033255
Sigma non-opioid intracellular receptor 1	Ki	=	0.5	nM	9.3	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	0.6	nM	9.22	Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerev...	16033255
Cycloeucalenol cycloisomerase	IC50	=	25.0	nM	7.6	Inhibition of Zea mays (maize) cycloeucalenol-obtusifolial isomerase	2591378
HepG2	IC50	=	70.0	nM	7.16	Compound was tested for inhibition of cholesterol biosynthesis in HepG2 cells fr...	1404239
Sterol-8,7-isomerase	IC50	=	200.0	nM	6.7	Inhibition of Zea mays (maize) delta8,delta7-sterol isomerase	2591378
Delta(14)-sterol reductase	IC50	=	300.0	nM	6.52	Inhibition of Zea mays (maize) microsomal delta 8,14-steroid 14-reductase using ...	2591378
Lanosterol synthase	IC50	=	2000.0	nM	5.7	Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)	-
Lanosterol synthase	IC50	=	2000.0	nM	5.7	Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained fro...	1404239

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(00)80309-1	Lanosterol synthase	1
1404239	10.1021/jm00097a017	Lanosterol synthase	1
1404239	10.1021/jm00097a017	HepG2	1
16033255	10.1021/jm049073+	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1
16033255	10.1021/jm049073+	Sigma non-opioid intracellular receptor 1	1
16033255	10.1021/jm049073+	C-8 sterol isomerase ERG2	1
2591378	10.1111/j.1432-1033.1989.tb15156.x	Sterol-8,7-isomerase	1
2591378	10.1111/j.1432-1033.1989.tb15156.x	Delta(14)-sterol reductase	1
2591378	10.1111/j.1432-1033.1989.tb15156.x	Cycloeucalenol cycloisomerase	1

Data from ChEMBL 36 via Core Engine