Compound Detail

CHEMBL564507

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CCNc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL564507
Phase	Preclinical
Structure Type	MOL
InChI Key	HYWPCURCNVJWBD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

465.5

MW (Da)

4.81

ALogP

HBA

HBD

83.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Stearoyl-CoA desaturase CHEMBL5555	IC50	10.4	10.4	0.0	1
Acyl-CoA desaturase 1 CHEMBL5353	IC50	9.4	9.4	0.4	1

Parameter	Value	Units	Species
AUC	4000.0	ng.hr.mL-1	Mus musculus
AUC	4300.0	ng.hr.mL-1	Mus musculus
CL	21.0	mL.min-1.kg-1	Mus musculus
Cmax	3866.81	nM	Mus musculus
F	27.0	%	Mus musculus
T1/2	1.1	hr	Mus musculus
Tmax	1.4	hr	Mus musculus
Tmax	1.0	hr	Mus musculus
Vd	1.2	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Stearoyl-CoA desaturase	IC50	=	0.04	nM	10.4	Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversio...	19541482
Acyl-CoA desaturase 1	IC50	=	0.4	nM	9.4	Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversio...	19541482

PubMed	DOI	Target Context	# Activities
19541482	10.1016/j.bmcl.2009.05.123	Mus musculus	15
19541482	10.1016/j.bmcl.2009.05.123	Stearoyl-CoA desaturase	2
19541482	10.1016/j.bmcl.2009.05.123	Acyl-CoA desaturase 1	1

Data from ChEMBL 36 via Core Engine