Compound Detail

CHEMBL1276653

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Cc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1276653
Phase	Preclinical
Structure Type	MOL
InChI Key	QNOWPIAIUWJQEZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

4.19

ALogP

HBA

HBD

90.1

PSA (Å²)

0.45

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	9.7	9.425	0.2	2

Parameter	Value	Units	Species
AUC	2100.0	ng.hr.mL-1	Mus musculus
Cmax	2420.08	nM	Mus musculus
T1/2	0.6	hr	Mus musculus
Tmax	0.8	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 microsome assessed as reduction in conversion of [14...	20801551
Stearoyl-CoA desaturase	IC50	=	0.2	nM	9.7	Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversio...	20801551
Stearoyl-CoA desaturase	IC50	=	0.7	nM	9.15	Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in con...	20801551

PubMed	DOI	Target Context	# Activities
20801551	10.1016/j.ejmech.2010.07.044	Mus musculus	5
20801551	10.1016/j.ejmech.2010.07.044	Stearoyl-CoA desaturase	2
20801551	10.1016/j.ejmech.2010.07.044	No relevant target	2
20801551	10.1016/j.ejmech.2010.07.044	Acyl-CoA desaturase 1	1

Data from ChEMBL 36 via Core Engine