Compound Detail

CHEMBL2372213

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CC(C)[C@H](NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2372213
Phase	Preclinical
Structure Type	BOTH
InChI Key	IYZWTOVPKFCKCW-CUKNGYHYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

831.0

MW (Da)

-0.87

ALogP

HBA

HBD

284.2

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	IC50	8.0	8.0	10.0	1
Delta-type opioid receptor CHEMBL3222	IC50	7.04	7.04	91.8	1
Mu-type opioid receptor CHEMBL270	IC50	5.48	5.48	3300.0	1
Mu-type opioid receptor CHEMBL4354	IC50	4.87	4.87	13500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	10.0	nM	8.0	Inhibition of [3H][p-Cl-Phe-]DPDE binding to rat brain homogenate delta-opioid r...	8289187
Delta-type opioid receptor	IC50	=	91.8	nM	7.04	In vitro inhibition of electrically induced smooth muscle contractions of mouse ...	8289187
Mu-type opioid receptor	IC50	=	3300.0	nM	5.48	Inhibition of [3H]CTOP binding to rat brain homogenate mu-opioid receptor	8289187
Mu-type opioid receptor	IC50	=	13500.0	nM	4.87	In vitro inhibition of electrically evoked contractions in guinea pig ileum long...	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