Compound Detail

CHEMBL289006

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL289006
Phase	Preclinical
Structure Type	BOTH
InChI Key	YOZBAOXLTILTGR-SLTQQXTHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

802.9

MW (Da)

-1.94

ALogP

HBA

HBD

301.2

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	9.64	9.64	0.2	1
Delta-type opioid receptor CHEMBL269	IC50	9.06	9.06	0.9	1
Mu-type opioid receptor CHEMBL4354	IC50	8.53	8.53	3.0	1
Mu-type opioid receptor CHEMBL270	IC50	8.29	8.29	5.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.23	nM	9.64	In vitro inhibition of electrically induced smooth muscle contractions of mouse ...	8289187
Delta-type opioid receptor	IC50	=	0.87	nM	9.06	Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid r...	8289187
Mu-type opioid receptor	IC50	=	2.98	nM	8.53	In vitro inhibition of electrically evoked contractions in guinea pig ileum long...	8289187
Mu-type opioid receptor	IC50	=	5.15	nM	8.29	Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor	8289187

PubMed	DOI	Target Context	# Activities
8289187	10.1021/jm00027a017	Delta-type opioid receptor	2
8289187	10.1021/jm00027a017	Mu-type opioid receptor	2
8289187	10.1021/jm00027a017	Opioid receptors; mu & delta	1
8289187	10.1021/jm00027a017	Unchecked	1

Data from ChEMBL 36 via Core Engine