Compound Detail

CHEMBL584261

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Cc1c(-c2cn(C(C)C)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL584261
Phase	Preclinical
Structure Type	MOL
InChI Key	NKBQZUQMWOWSFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.3

MW (Da)

6.60

ALogP

HBA

HBD

35.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	Ki	8.28	8.28	5.3	1
Cannabinoid receptor 1 CHEMBL218	Ki	8.12	8.12	7.6	1

Parameter	Value	Units	Species
CL	21.0	mL.min-1.g-1	Rattus norvegicus
F	42.0	%	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
Vd	2.5	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	5.3	nM	8.28	Displacement of [3H]SR141716A from rat brain CB1 receptor	19683918
Cannabinoid receptor 1	Ki	=	7.6	nM	8.12	Antagonist activity at human CB1 receptor transfected in CHO-K1cells by GTPgamma...	19683918

PubMed	DOI	Target Context	# Activities
19683918	10.1016/j.bmcl.2009.07.130	Rattus norvegicus	6
19683918	10.1016/j.bmcl.2009.07.130	Mus musculus	2
19683918	10.1016/j.bmcl.2009.07.130	Cannabinoid receptor 1	2
19683918	10.1016/j.bmcl.2009.07.130	Cytochrome P450 1A2	1
19683918	10.1016/j.bmcl.2009.07.130	Cytochrome P450 3A4	1
19683918	10.1016/j.bmcl.2009.07.130	Unchecked	1
19683918	10.1016/j.bmcl.2009.07.130	Cytochrome P450 2C9	1
19683918	10.1016/j.bmcl.2009.07.130	Cytochrome P450 2C19	1
19683918	10.1016/j.bmcl.2009.07.130	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine