Compound Detail

CHEMBL286629

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CC(C)[C@@H](NC(=O)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC1(C)C)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL286629
Phase	Preclinical
Structure Type	BOTH
InChI Key	DIXNNWRHERAZLO-XYHHVMNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

831.0

MW (Da)

-1.17

ALogP

HBA

HBD

301.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	9.6	9.6	0.2	1
Delta-type opioid receptor CHEMBL269	IC50	8.66	8.66	2.2	1
Mu-type opioid receptor CHEMBL4354	IC50	5.96	5.96	1100.0	1
Mu-type opioid receptor CHEMBL270	IC50	5.42	5.42	3760.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.25	nM	9.6	In vitro inhibition of electrically induced smooth muscle contractions of mouse ...	8289187
Delta-type opioid receptor	IC50	=	2.2	nM	8.66	Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid r...	8289187
Mu-type opioid receptor	IC50	=	1100.0	nM	5.96	In vitro inhibition of electrically evoked contractions in guinea pig ileum long...	8289187
Mu-type opioid receptor	IC50	=	3760.0	nM	5.42	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