Compound Detail

CHEMBL338661

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338661
Phase	Preclinical
Structure Type	BOTH
InChI Key	PWCNFAODFZLYFO-PDZRYRBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.8

MW (Da)

-0.32

ALogP

HBA

HBD

231.6

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.14

Ki 2 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	IC50	8.14	8.14	7.3	1
Delta-type opioid receptor CHEMBL269	Ki	7.52	7.52	30.0	1
Mu-type opioid receptor CHEMBL270	Ki	7.21	7.21	61.3	1
Mu-type opioid receptor CHEMBL4354	IC50	7.03	7.03	93.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	IC50	=	7.3	nM	8.14	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	30.0	nM	7.52	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Mu-type opioid receptor	Ki	=	61.3	nM	7.21	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	93.2	nM	7.03	Inhibitory potency on electrically evoked contractions of myenteric plexus longi...	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