Compound Detail

CHEMBL125564

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125564
Phase	Preclinical
Structure Type	BOTH
InChI Key	PNBNSLOJUXPNIY-PWRRRBSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

686.8

MW (Da)

-1.94

ALogP

HBA

HBD

269.5

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.6

Ki 2 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	IC50	9.6	9.6	0.2	1
Delta-type opioid receptor CHEMBL269	Ki	8.38	8.38	4.2	1
Mu-type opioid receptor CHEMBL270	Ki	7.38	7.38	41.9	1
Mu-type opioid receptor CHEMBL4354	IC50	7.0	7.0	99.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	IC50	=	0.25	nM	9.6	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	4.18	nM	8.38	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Mu-type opioid receptor	Ki	=	41.9	nM	7.38	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	99.0	nM	7.0	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622

PubMed	DOI	Target Context	# Activities
2828622	10.1021/jm00397a019	Opioid receptors; mu & delta	3
2828622	10.1021/jm00397a019	Mu-type opioid receptor	2
2828622	10.1021/jm00397a019	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine