Compound Detail

CHEMBL516767

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL516767
Phase	Preclinical
Structure Type	MOL
InChI Key	SGLOCIXOQYYXBE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.4

MW (Da)

4.73

ALogP

HBA

HBD

62.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cycloartenol synthase CHEMBL5356	IC50	6.1	6.1	800.0	1
Unchecked CHEMBL612545	IC50	5.26	4.63	5500.0	2
Lanosterol synthase ERG7 CHEMBL5355	IC50	4.0	4.0	100000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cycloartenol synthase	IC50	=	800.0	nM	6.1	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Unchecked	IC50	=	5500.0	nM	5.26	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase ERG7	IC50	=	100000.0	nM	4.0	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	100000.0	nM	4.0	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009

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

Data from ChEMBL 36 via Core Engine