Compound Detail

CHEMBL519122

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL519122
Phase	Preclinical
Structure Type	MOL
InChI Key	KHISTYKSRSFTNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.4

MW (Da)

5.17

ALogP

HBA

HBD

36.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.0	5.69	1000.0	2
Cycloartenol synthase CHEMBL5356	IC50	5.9	5.9	1250.0	1
Lanosterol synthase ERG7 CHEMBL5355	IC50	5.66	5.66	2200.0	1
Lanosterol synthase CHEMBL3593	IC50	4.94	4.94	11500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1000.0	nM	6.0	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Cycloartenol synthase	IC50	=	1250.0	nM	5.9	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009
Lanosterol synthase ERG7	IC50	=	2200.0	nM	5.66	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	4200.0	nM	5.38	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Lanosterol synthase	IC50	=	11500.0	nM	4.94	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	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