Compound Detail

CHEMBL67133

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C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL67133
Phase	Preclinical
Structure Type	MOL
InChI Key	UCIDPJLYUKNYFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.4

MW (Da)

6.78

ALogP

HBA

HBD

25.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lanosterol synthase CHEMBL3593	IC50	8.54	8.54	2.9	3
Squalene--hopene cyclase CHEMBL3569	IC50	6.51	6.51	306.0	1
Unchecked CHEMBL612545	IC50	6.51	6.51	309.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lanosterol synthase	IC50	=	2.9	nM	8.54	Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver mi...	12747780
Lanosterol synthase	IC50	=	2.884	nM	8.54	Inhibition of oxidosqualene cyclase	17760433
Lanosterol synthase	IC50	=	2.884	nM	8.54	Inhibition of oxidosqualene cyclase	17981368
Squalene--hopene cyclase	IC50	=	306.0	nM	6.51	Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidoc...	12747780
Unchecked	IC50	=	309.03	nM	6.51	Inhibition of squalene-hopene cyclase	17981368

PubMed	DOI	Target Context	# Activities
12747780	10.1021/jm0211218	Squalene--hopene cyclase	1
12747780	10.1021/jm0211218	Lanosterol synthase	1
17760433	10.1021/jm0704651	Lanosterol synthase	1
17981368	10.1016/j.ejmech.2007.09.019	Unchecked	1
17981368	10.1016/j.ejmech.2007.09.019	Lanosterol synthase	1

Data from ChEMBL 36 via Core Engine