Compound Detail

CHEMBL2111838

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CN1c2ccccc2C(c2ccccc2F)=NC[C@@H]1CCNC(=O)c1ccsc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2111838
Phase	Preclinical
Structure Type	MOL
InChI Key	AVUSYTRJVKZPGP-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.36

ALogP

HBA

HBD

44.7

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	Ki	9.77	9.77	0.2	2
Mu-type opioid receptor CHEMBL233	Ki	8.82	8.82	1.5	1
Delta-type opioid receptor CHEMBL236	Ki	7.56	7.56	27.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	0.17	nM	9.77	Binding affinity against opioid receptor kappa 1 from human cloned receptor	12930147
Kappa-type opioid receptor	Ki	=	0.1698	nM	9.77	Binding constant towards human Opioid receptor kappa 1 was reported	12930147
Mu-type opioid receptor	Ki	=	1.5	nM	8.82	Binding affinity determined against Opioid receptor mu 1 from human cloned recep...	12930147
Delta-type opioid receptor	Ki	=	27.8	nM	7.56	Binding affinity determined against Opioid receptor delta 1 from human cloned re...	12930147

PubMed	DOI	Target Context	# Activities
12930147	10.1021/jm0307640	Kappa-type opioid receptor	2
12930147	10.1021/jm0307640	Mu-type opioid receptor	1
12930147	10.1021/jm0307640	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine