Compound Detail

CHEMBL481622

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CCN(CC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1)CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481622
Phase	Preclinical
Structure Type	MOL
InChI Key	VTPNTVUICORZGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.4

MW (Da)

4.39

ALogP

HBA

HBD

36.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lanosterol synthase ERG7 CHEMBL5355	IC50	6.52	6.52	300.0	1
Cycloartenol synthase CHEMBL5356	IC50	6.26	6.26	550.0	1
Unchecked CHEMBL612545	IC50	6.1	5.87	800.0	2
Lanosterol synthase CHEMBL3593	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lanosterol synthase ERG7	IC50	=	300.0	nM	6.52	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Cycloartenol synthase	IC50	=	550.0	nM	6.26	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase	IC50	=	4600.0	nM	5.34	Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8	19119009

PubMed	DOI	Target Context	# Activities
19119009	10.1016/j.bmcl.2008.12.040	Unchecked	2
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase ERG7	1
19119009	10.1016/j.bmcl.2008.12.040	Cycloartenol synthase	1
19119009	10.1016/j.bmcl.2008.12.040	Lanosterol synthase	1

Data from ChEMBL 36 via Core Engine