Compound Detail

CHEMBL303513

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NC(=O)[C@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL303513
Phase	Preclinical
Structure Type	BOTH
InChI Key	HNDAPGXWFDLKOJ-CBPXPLCBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

538.6

MW (Da)

-1.26

ALogP

HBA

HBD

205.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.2

Ki 2 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	7.66	7.66	21.7	1
Delta-type opioid receptor CHEMBL269	Ki	6.38	6.38	422.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.2	6.2	632.0	1
Delta-type opioid receptor CHEMBL3222	IC50	5.32	5.32	4810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	21.7	nM	7.66	Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DA...	2822930
Delta-type opioid receptor	Ki	=	422.0	nM	6.38	Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1	2822930
Mu-type opioid receptor	IC50	=	632.0	nM	6.2	Inhibitory activity towards electrically induced contractions in guinea pig ileu...	2822930
Delta-type opioid receptor	IC50	=	4810.0	nM	5.32	Inhibitory activity towards electrically induced contractions in mouse vas defer...	2822930

PubMed	DOI	Target Context	# Activities
2822930	10.1021/jm00394a027	Mu-type opioid receptor	4
2822930	10.1021/jm00394a027	Delta-type opioid receptor	4
2822930	10.1021/jm00394a027	Opioid receptors; mu & delta	1
2822930	10.1021/jm00394a027	Unchecked	1

Data from ChEMBL 36 via Core Engine