Compound Detail

CHEMBL544638

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CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)C2CCNCC2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL544638
Phase	Preclinical
Structure Type	MOL
InChI Key	ROFRXQJPOXGPMK-UHFFFAOYSA-N
Parent Compound	CHEMBL1193262
Active Moiety	CHEMBL1193262

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.31

ALogP

HBA

HBD

41.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	7.7	7.7	20.0	1
Mu-type opioid receptor CHEMBL270	Ki	5.0	5.0	10000.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	20.0	nM	7.7	In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [...	10639287
Mu-type opioid receptor	Ki	=	10000.0	nM	5.0	In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(...	10639287
Kappa-type opioid receptor	Ki	=	10000.0	nM	5.0	In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opi...	10639287

PubMed	DOI	Target Context	# Activities
10639287	10.1021/jm9903895	Mu-type opioid receptor	1
10639287	10.1021/jm9903895	Delta-type opioid receptor	1
10639287	10.1021/jm9903895	Kappa-type opioid receptor	1
10639287	10.1021/jm9903895	Unchecked	1

Data from ChEMBL 36 via Core Engine