Compound Detail

CHEMBL80434

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Oc1ccc2c3c1O[C@H]1[C@H](OC[C@@H]4CO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL80434
Phase	Preclinical
Structure Type	MOL
InChI Key	MRMVSXBCKQGIRC-HHWLIEDYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

1.74

ALogP

HBA

HBD

74.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	IC50	8.46	8.46	3.5	1
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	7.92	7.92	12.0	1
Delta-type opioid receptor CHEMBL236	IC50	7.89	7.89	13.0	1
Kappa-type opioid receptor CHEMBL3952	IC50	7.77	7.77	17.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	3.5	nM	8.46	inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid rece...	1320121
Opioid receptors; mu/kappa/delta	IC50	=	12.0	nM	7.92	Inhibition of 0.5 nM [3H]bremazocine binding to guinea pig brain membrane opioid...	1320121
Delta-type opioid receptor	IC50	=	13.0	nM	7.89	Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor del...	1320121
Kappa-type opioid receptor	IC50	=	17.0	nM	7.77	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	1
1320121	10.1021/jm00091a005	Kappa-type opioid receptor	1
1320121	10.1021/jm00091a005	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine