Compound Detail

CHEMBL516921

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C=CCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516921
Phase	Preclinical
Structure Type	MOL
InChI Key	PDHRIPJKNGUCJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

431.4

MW (Da)

6.00

ALogP

HBA

HBD

25.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cycloartenol synthase CHEMBL5356	IC50	7.16	7.16	70.0	1
Unchecked CHEMBL612545	IC50	6.7	6.65	200.0	2
Lanosterol synthase CHEMBL3593	IC50	6.58	6.58	260.0	1
Lanosterol synthase ERG7 CHEMBL5355	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cycloartenol synthase	IC50	=	70.0	nM	7.16	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Unchecked	IC50	=	250.0	nM	6.6	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase	IC50	=	260.0	nM	6.58	Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase ERG7	IC50	=	700.0	nM	6.16	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009

PubMed	DOI	Target Context	# Activities
19119009	10.1016/j.bmcl.2008.12.040	Unchecked	12
19119009	10.1016/j.bmcl.2008.12.040	Cycloartenol synthase	1
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase	1
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase ERG7	1

Data from ChEMBL 36 via Core Engine