Compound Detail

CHEMBL310829

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CCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL310829
Phase	Preclinical
Structure Type	MOL
InChI Key	XRJKLEVINATTLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

5.31

ALogP

HBA

HBD

79.0

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	8.7	8.7	2.0	1
Opioid receptor CHEMBL2094129	Ki	8.4	8.4	4.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	6.62	6.62	242.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.4	6.4	400.0	1

Parameter	Value	Units	Species
T1/2	24.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	2.0	nM	8.7	Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1	2167979
Opioid receptor	Ki	=	4.0	nM	8.4	Inhibition of [3H]diprenorphine binding to rat brain membrane opioid receptors;(...	2167979
Kappa-type opioid receptor	Ki	=	242.0	nM	6.62	Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum usi...	2167979
Delta-type opioid receptor	Ki	=	400.0	nM	6.4	Opioid receptor delta 1 apparent binding constant from rat brain membranes using...	2167979

PubMed	DOI	Target Context	# Activities
2167979	10.1021/jm00171a020	Mu-type opioid receptor	4
2167979	10.1021/jm00171a020	Delta-type opioid receptor	1
2167979	10.1021/jm00171a020	Kappa-type opioid receptor	1
2167979	10.1021/jm00171a020	Opioid receptor	1
2167979	10.1021/jm00171a020	ADMET	1

Data from ChEMBL 36 via Core Engine