Compound Detail

CHEMBL2372328

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CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2372328
Phase	Preclinical
Structure Type	BOTH
InChI Key	XXAWIFPTSDMCQN-OLAIZJASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

799.4

MW (Da)

1.71

ALogP

HBA

HBD

229.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 10.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	10.12	10.12	0.1	1
Delta-type opioid receptor CHEMBL269	IC50	9.29	9.29	0.5	1
Mu-type opioid receptor CHEMBL4354	IC50	7.44	7.44	36.0	1
Mu-type opioid receptor CHEMBL270	IC50	7.08	7.08	83.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.076	nM	10.12	Inhibitory concentration against delta opioid receptor of electrically induced s...	8289188
Delta-type opioid receptor	IC50	=	0.51	nM	9.29	Binding affinity towards delta opioid receptor was determined in rat brain using...	8289188
Mu-type opioid receptor	IC50	=	36.0	nM	7.44	Inhibitory concentration against electrically evoked contractions of guinea pig ...	8289188
Mu-type opioid receptor	IC50	=	83.0	nM	7.08	Binding affinity towards mu opioid receptor was determined in rat brain using [3...	8289188

PubMed	DOI	Target Context	# Activities
8289188	10.1021/jm00027a018	Delta-type opioid receptor	2
8289188	10.1021/jm00027a018	Mu-type opioid receptor	2
8289188	10.1021/jm00027a018	Opioid receptors; mu & delta	1
8289188	10.1021/jm00027a018	Unchecked	1

Data from ChEMBL 36 via Core Engine