Compound Detail

CHEMBL9083

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CN(C)c1cccc(-n2c(NNC(=O)Nc3cccc(C#N)c3)nc3ccccc3c2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL9083
Phase	Preclinical
Structure Type	MOL
InChI Key	AJMRNBSGTOOMHD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

3.47

ALogP

HBA

HBD

115.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin/cholecystokinin type B receptor CHEMBL2854	IC50	7.85	7.85	14.0	1
Cholecystokinin receptor type A CHEMBL2871	IC50	5.15	5.15	7100.0	1

Parameter	Value	Units	Species
CL	29.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	2070.63	nM	Rattus norvegicus
F	22.0	%	Rattus norvegicus
Tmax	0.4167	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin/cholecystokinin type B receptor	IC50	=	14.0	nM	7.85	Binding affinity towards Cholecystokinin type B receptor (CCK-B) receptor in mou...	9544204
Cholecystokinin receptor type A	IC50	=	7100.0	nM	5.15	Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor from r...	9544204

PubMed	DOI	Target Context	# Activities
9544204	10.1021/jm970373j	Rattus norvegicus	4
9544204	10.1021/jm970373j	Gastrin/cholecystokinin type B receptor	1
9544204	10.1021/jm970373j	Cholecystokinin receptor type A	1
9544204	10.1021/jm970373j	Unchecked	1

Data from ChEMBL 36 via Core Engine