Compound Detail

CHEMBL80531

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C=C1C[C@@H](CO[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL80531
Phase	Preclinical
Structure Type	MOL
InChI Key	AYJLAUNORPKULA-NOJKVUSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

2.21

ALogP

HBA

HBD

88.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	IC50	8.47	8.47	3.4	1
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	7.75	7.75	18.0	1
Delta-type opioid receptor CHEMBL236	IC50	7.72	7.72	19.0	1
Kappa-type opioid receptor CHEMBL3952	IC50	7.55	7.55	28.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	3.4	nM	8.47	inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid rece...	1320121
Opioid receptors; mu/kappa/delta	IC50	=	18.0	nM	7.75	Inhibition of 0.5 nM [3H]bremazocine binding to guinea pig brain membrane opioid...	1320121
Delta-type opioid receptor	IC50	=	19.0	nM	7.72	Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor del...	1320121
Kappa-type opioid receptor	IC50	=	28.0	nM	7.55	Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid rec...	1320121

PubMed	DOI	Target Context	# Activities
1320121	10.1021/jm00091a005	Opioid receptors; mu/kappa/delta	4
1320121	10.1021/jm00091a005	Mu-type opioid receptor	4
1320121	10.1021/jm00091a005	Delta-type opioid receptor	4
1320121	10.1021/jm00091a005	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine