Compound Detail

CHEMBL63630

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C=CCN(C)C/C=C/COc1ccc(-c2nsc3cc(Br)ccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL63630
Phase	Preclinical
Structure Type	MOL
InChI Key	INIICDJWFWGRPP-SNAWJCMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.4

MW (Da)

5.78

ALogP

HBA

HBD

25.4

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Squalene--hopene cyclase CHEMBL3569	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.89	6.89	128.8	1
Lanosterol synthase CHEMBL3593	IC50	5.73	5.73	1860.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Squalene--hopene cyclase	IC50	=	130.0	nM	6.89	Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidoc...	12747780
Unchecked	IC50	=	128.82	nM	6.89	Inhibition of squalene-hopene cyclase	17981368
Lanosterol synthase	IC50	=	1860.0	nM	5.73	Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver mi...	12747780
Lanosterol synthase	IC50	=	1862.09	nM	5.73	Inhibition of oxidosqualene cyclase	17760433
Lanosterol synthase	IC50	=	1862.09	nM	5.73	Inhibition of oxidosqualene 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