Compound Detail

CHEMBL155216

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CN1CCC2(c3cccc(O)c3)CCCC[C@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL155216
Phase	Preclinical
Structure Type	MOL
InChI Key	ZMMPBZMELZHMIT-LBAUFKAWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.4

MW (Da)

3.16

ALogP

HBA

HBD

23.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.02	8.535	1.0	2
Kappa-type opioid receptor CHEMBL3952	Ki	7.21	6.785	61.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.96	nM	9.02	Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radiolig...	2831363
Mu-type opioid receptor	Ki	=	8.9	nM	8.05	Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radiolig...	2831363
Kappa-type opioid receptor	Ki	=	61.0	nM	7.21	Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC a...	2831363
Kappa-type opioid receptor	Ki	=	433.0	nM	6.36	Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC a...	2831363

PubMed	DOI	Target Context	# Activities
2831363	10.1021/jm00398a011	Mus musculus	3
2831363	10.1021/jm00398a011	Rattus norvegicus	3
2831363	10.1021/jm00398a011	Mu-type opioid receptor	2
2831363	10.1021/jm00398a011	Kappa-type opioid receptor	2

Data from ChEMBL 36 via Core Engine