Compound Detail

CHEMBL561588

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COc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1OCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL561588
Phase	Preclinical
Structure Type	MOL
InChI Key	SMKHSRSPGAGESW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.9

MW (Da)

4.02

ALogP

HBA

HBD

80.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acyl-CoA desaturase 1 CHEMBL5353	IC50	9.0	9.0	1.0	1
Stearoyl-CoA desaturase CHEMBL5555	IC50	8.4	8.225	4.0	2

Parameter	Value	Units	Species
AUC	10000.0	ng.hr.mL-1	Mus musculus
Cmax	4296.97	nM	Mus musculus
F	12.0	%	Mus musculus
T1/2	5.4	hr	Mus musculus
Tmax	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acyl-CoA desaturase 1	IC50	=	1.0	nM	9.0	Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t...	19540759
Stearoyl-CoA desaturase	IC50	=	4.0	nM	8.4	Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t...	19540759
Stearoyl-CoA desaturase	IC50	=	9.0	nM	8.05	Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [1...	19540759

PubMed	DOI	Target Context	# Activities
19540759	10.1016/j.bmcl.2009.05.119	Mus musculus	6
19540759	10.1016/j.bmcl.2009.05.119	Stearoyl-CoA desaturase	2
19540759	10.1016/j.bmcl.2009.05.119	Acyl-CoA desaturase 1	1

Data from ChEMBL 36 via Core Engine