Compound Detail

CHEMBL2111914

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Oc1ccc2c3c1OC1[C@@H](OCc4ccccc4)CCC4(O)C(C2)N(CC2CC2)CCC314

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2111914
Phase	Preclinical
Structure Type	MOL
InChI Key	LLYKFTJDMLXUDK-PQYJYHFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.6

MW (Da)

3.54

ALogP

HBA

HBD

62.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	IC50	9.52	9.52	0.3	1
Kappa-type opioid receptor CHEMBL3952	IC50	9.22	9.22	0.6	1
Delta-type opioid receptor CHEMBL236	IC50	8.85	8.85	1.4	1
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	8.82	8.82	1.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.3	nM	9.52	Tested for the binding affinity against the Mu opioid receptor in guinea pig bra...	7996538
Kappa-type opioid receptor	IC50	=	0.6	nM	9.22	Tested for the binding affinity against the Kappa opioid receptor in guinea pig ...	7996538
Delta-type opioid receptor	IC50	=	1.4	nM	8.85	Tested for the binding affinity against the Delta opioid receptor in guinea pig ...	7996538
Opioid receptors; mu/kappa/delta	IC50	=	1.5	nM	8.82	Tested for the binding affinity against the opioid receptor in guinea pig brain ...	7996538

PubMed	DOI	Target Context	# Activities
7996538	10.1021/jm00051a003	Opioid receptors; mu/kappa/delta	1
7996538	10.1021/jm00051a003	Mu-type opioid receptor	1
7996538	10.1021/jm00051a003	Delta-type opioid receptor	1
7996538	10.1021/jm00051a003	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine