Compound Detail

CHEMBL408975

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL408975
Phase	Preclinical
Structure Type	MOL
InChI Key	WOVWFYGUXKNNEL-XCZPVHLTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

496.6

MW (Da)

3.63

ALogP

HBA

HBD

111.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 10.18

IC50 1 meas. best 6.68

Kd 1 meas. best 9.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	10.18	10.18	0.1	1
Delta-type opioid receptor CHEMBL3222	Kd	9.45	9.45	0.4	1
Mu-type opioid receptor CHEMBL270	Ki	9.15	9.15	0.7	1
Mu-type opioid receptor CHEMBL4354	IC50	6.68	6.68	208.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.066	nM	10.18	Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane	18178091
Delta-type opioid receptor	Kd	=	0.3548	nM	9.45	Antagonist activity at delta opioid receptor assessed as DPDPE-stimulated mouse ...	18178091
Mu-type opioid receptor	Ki	=	0.7	nM	9.15	Binding affinity to mu opioid receptor in Sprague-Dawley rat brain membrane	18178091
Mu-type opioid receptor	IC50	=	208.9	nM	6.68	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