Compound Detail

CHEMBL258458

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL258458
Phase	Preclinical
Structure Type	MOL
InChI Key	JBEVAWMNEBELDV-ZCYQVOJMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

498.6

MW (Da)

3.29

ALogP

HBA

HBD

121.7

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.55

IC50 1 meas. best 6.77

Kd 1 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.55	9.55	0.3	1
Delta-type opioid receptor CHEMBL3222	Kd	9.42	9.42	0.4	1
Mu-type opioid receptor CHEMBL270	Ki	8.85	8.85	1.4	1
Mu-type opioid receptor CHEMBL4354	IC50	6.77	6.77	169.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.283	nM	9.55	Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane	18178091
Delta-type opioid receptor	Kd	=	0.3802	nM	9.42	Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse ...	18178091
Mu-type opioid receptor	Ki	=	1.42	nM	8.85	Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane	18178091
Mu-type opioid receptor	IC50	=	169.9	nM	6.77	Agonist activity at mu opioid receptor assessed as inhibition of electrically-st...	18178091

PubMed	DOI	Target Context	# Activities
18178091	10.1016/j.bmc.2007.12.032	Delta-type opioid receptor	2
18178091	10.1016/j.bmc.2007.12.032	Mu-type opioid receptor	2
18178091	10.1016/j.bmc.2007.12.032	Unchecked	1

Data from ChEMBL 36 via Core Engine