Compound Detail

CHEMBL479653

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CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL479653
Phase	Preclinical
Structure Type	MOL
InChI Key	XZKLJJKDFBZTRH-SQQVDAMQSA-N
Parent Compound	CHEMBL62855
Active Moiety	CHEMBL62855

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.3

MW (Da)

4.71

ALogP

HBA

HBD

29.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lanosterol synthase ERG7 CHEMBL5355	IC50	6.75	6.75	180.0	1
Unchecked CHEMBL612545	IC50	6.7	6.26	200.0	2
Cycloartenol synthase CHEMBL5356	IC50	6.58	6.58	260.0	1
Lanosterol synthase CHEMBL3593	IC50	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lanosterol synthase ERG7	IC50	=	180.0	nM	6.75	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Cycloartenol synthase	IC50	=	260.0	nM	6.58	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Lanosterol synthase	IC50	=	270.0	nM	6.57	Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009

PubMed	DOI	Target Context	# Activities
19119009	10.1016/j.bmcl.2008.12.040	Unchecked	22
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