Compound Detail

CHEMBL481199

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C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481199
Phase	Preclinical
Structure Type	MOL
InChI Key	NHSFYDHCWSMLJA-XUTJKUGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

5.56

ALogP

HBA

HBD

40.6

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lanosterol synthase CHEMBL3593	IC50	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	6.92	6.72	120.0	2
Lanosterol synthase ERG7 CHEMBL5355	IC50	6.52	6.52	300.0	1
Cycloartenol synthase CHEMBL5356	IC50	6.36	6.36	440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lanosterol synthase	IC50	=	100.0	nM	7.0	Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of Pneumocystis carinii OSC expressed in Saccharomyces cerevisiae SMY...	19119009
Lanosterol synthase ERG7	IC50	=	300.0	nM	6.52	Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of Trypanosoma cruzi OSC expressed in Saccharomyces cerevisiae SMY8	19119009
Cycloartenol synthase	IC50	=	440.0	nM	6.36	Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomy...	19119009

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

Data from ChEMBL 36 via Core Engine