Compound Detail

CHEMBL125060

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125060
Phase	Preclinical
Structure Type	MOL
InChI Key	COMSUSZOOWOYPV-PTKQQPMTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

658.8

MW (Da)

-1.51

ALogP

HBA

HBD

252.4

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.46

Ki 2 meas. best 8.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	IC50	8.46	8.46	3.5	1
Delta-type opioid receptor CHEMBL269	Ki	8.25	8.25	5.6	1
Mu-type opioid receptor CHEMBL270	Ki	8.04	8.04	9.2	1
Mu-type opioid receptor CHEMBL4354	IC50	7.19	7.19	64.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	IC50	=	3.45	nM	8.46	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	5.6	nM	8.25	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Mu-type opioid receptor	Ki	=	9.2	nM	8.04	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	64.0	nM	7.19	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