Compound Detail

CHEMBL4165323

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2c(ccc3ccccc23)CN(CC(N)=O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4165323
Phase	Preclinical
Structure Type	MOL
InChI Key	VRLMPUXFAPNKKK-IARZGTGTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

630.8

MW (Da)

0.34

ALogP

HBA

HBD

229.8

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	IC50	9.6	9.6	0.3	1
Mu-type opioid receptor CHEMBL2858	IC50	9.48	9.48	0.3	1
Delta-type opioid receptor CHEMBL3222	IC50	9.0	8.925	1.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.252	nM	9.6	Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio...	29152051
Mu-type opioid receptor	IC50	=	0.33	nM	9.48	Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expr...	29152051
Delta-type opioid receptor	IC50	=	1.0	nM	9.0	Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid re...	29152051
Delta-type opioid receptor	IC50	=	1.42	nM	8.85	Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as...	29152051

PubMed	DOI	Target Context	# Activities
29152051	10.1021/acsmedchemlett.7b00347	Delta-type opioid receptor	2
29152051	10.1021/acsmedchemlett.7b00347	Mu-type opioid receptor	2
29152051	10.1021/acsmedchemlett.7b00347	Unchecked	1

Data from ChEMBL 36 via Core Engine