Compound Detail

CHEMBL557445

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COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(C(F)(F)F)c3)s2)cc1OCCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL557445
Phase	Preclinical
Structure Type	MOL
InChI Key	NGSCVSATAUBCPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.4

MW (Da)

4.52

ALogP

HBA

HBD

80.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acyl-CoA desaturase 1 CHEMBL5353	IC50	9.7	9.7	0.2	1
Stearoyl-CoA desaturase CHEMBL5555	IC50	9.22	8.66	0.6	2

Parameter	Value	Units	Species
AUC	2000.0	ng.hr.mL-1	Mus musculus
Cmax	1169.12	nM	Mus musculus
F	3.0	%	Mus musculus
T1/2	1.3	hr	Mus musculus
Tmax	1.3	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acyl-CoA desaturase 1	IC50	=	0.2	nM	9.7	Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t...	19540759
Stearoyl-CoA desaturase	IC50	=	0.6	nM	9.22	Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t...	19540759
Stearoyl-CoA desaturase	IC50	=	8.0	nM	8.1	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