Compound Detail

CHEMBL127619

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CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL127619
Phase	Preclinical
Structure Type	MOL
InChI Key	BPJBSDPXZNRLRE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.0

MW (Da)

5.30

ALogP

HBA

HBD

60.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	Ki	7.87	7.87	13.5	2
Kappa-type opioid receptor CHEMBL3952	Ki	6.53	6.53	296.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	13.6	nM	7.87	Binding affinity against opioid receptor kappa 1 from human cloned receptor	12930147
Kappa-type opioid receptor	Ki	=	13.49	nM	7.87	Binding constant towards human Opioid receptor kappa 1 was reported	12930147
Kappa-type opioid receptor	Ki	=	296.0	nM	6.53	Binding affinity determined against Opioid receptor kappa 1 from a native recept...	12930147
Kappa-type opioid receptor	Ki	=	296.0	nM	6.53	Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693...	8632410

PubMed	DOI	Target Context	# Activities
12930147	10.1021/jm0307640	Kappa-type opioid receptor	3
8632410	10.1021/jm950423p	Kappa-type opioid receptor	1
8632410	10.1021/jm950423p	Mu-type opioid receptor	1
8632410	10.1021/jm950423p	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine