Compound Detail

CHEMBL2338741

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CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2338741
Phase	Preclinical
Structure Type	MOL
InChI Key	UFQCIXPQGNXIEB-QDVRVZIDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.7

MW (Da)

4.56

ALogP

HBA

HBD

62.2

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 10.28

Ki 2 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	EC50	10.28	10.28	0.1	1
Kappa-type opioid receptor CHEMBL237	Ki	10.05	10.05	0.1	1
Mu-type opioid receptor CHEMBL270	Ki	9.82	9.82	0.1	1
Mu-type opioid receptor CHEMBL270	EC50	9.59	9.59	0.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	EC50	=	0.053	nM	10.28	Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ...	23438330
Kappa-type opioid receptor	Ki	=	0.09	nM	10.05	Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells	23438330
Mu-type opioid receptor	Ki	=	0.15	nM	9.82	Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ...	23438330
Mu-type opioid receptor	EC50	=	0.26	nM	9.59	Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as st...	23438330

PubMed	DOI	Target Context	# Activities
23438330	10.1021/jm301543e	Kappa-type opioid receptor	3
23438330	10.1021/jm301543e	Mu-type opioid receptor	3

Data from ChEMBL 36 via Core Engine