Compound Detail

CHEMBL572542

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N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL572542
Phase	Preclinical
Structure Type	MOL
InChI Key	IEOKCLLMHXVIJQ-GBGBWPTHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

842.0

MW (Da)

5.69

ALogP

HBA

HBD

170.9

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.22

IC50 1 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.22	9.22	0.6	1
Delta-type opioid receptor CHEMBL3222	IC50	8.47	8.47	3.4	1
Mu-type opioid receptor CHEMBL270	Ki	7.06	7.06	87.7	1
Kappa-type opioid receptor CHEMBL3952	Ki	6.57	6.57	270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.605	nM	9.22	Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane	19827750
Delta-type opioid receptor	IC50	=	3.42	nM	8.47	Agonist activity at delta opioid receptor in mouse vas deferens assessed as effe...	19827750
Mu-type opioid receptor	Ki	=	87.7	nM	7.06	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane	19827750
Kappa-type opioid receptor	Ki	=	270.0	nM	6.57	Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membr...	19827750

PubMed	DOI	Target Context	# Activities
19827750	10.1021/jm9004913	Delta-type opioid receptor	2
19827750	10.1021/jm9004913	Mu-type opioid receptor	2
19827750	10.1021/jm9004913	Unchecked	2
19827750	10.1021/jm9004913	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine