Compound Detail

CHEMBL338307

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338307
Phase	Preclinical
Structure Type	BOTH
InChI Key	ZZMBQSFEUXQYEQ-MYHRABSESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

698.8

MW (Da)

-0.27

ALogP

HBA

HBD

249.3

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.61

Ki 2 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	IC50	8.61	8.61	2.5	1
Delta-type opioid receptor CHEMBL269	Ki	8.04	8.04	9.1	1
Mu-type opioid receptor CHEMBL270	Ki	6.8	6.8	158.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.59	6.59	257.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	IC50	=	2.45	nM	8.61	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	9.12	nM	8.04	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Mu-type opioid receptor	Ki	=	158.0	nM	6.8	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	257.0	nM	6.59	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
2828622	10.1021/jm00397a019	Mus musculus	1

Data from ChEMBL 36 via Core Engine