Compound Detail

CHEMBL420606

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL420606
Phase	Preclinical
Structure Type	BOTH
InChI Key	HNNLSZAQRSQVDA-OBWLXNIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

738.9

MW (Da)

-0.73

ALogP

HBA

HBD

263.9

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.44

Ki 2 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.7	9.7	0.2	1
Delta-type opioid receptor CHEMBL3222	IC50	9.44	9.44	0.4	1
Mu-type opioid receptor CHEMBL270	Ki	9.37	9.37	0.4	1
Mu-type opioid receptor CHEMBL4354	IC50	8.35	8.35	4.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.2	nM	9.7	Affinity was assessed using competitive binding assay labeled with [3H]DPDPE (6....	9258365
Delta-type opioid receptor	IC50	=	0.36	nM	9.44	Functional biological activity for Opioid receptor delta 1 was determined in vit...	9258365
Mu-type opioid receptor	Ki	=	0.43	nM	9.37	Affinity was assessed using competitive binding assay labeled with [3H]- DAGO (1...	9258365
Mu-type opioid receptor	IC50	=	4.5	nM	8.35	Functional biological activity for mu opioid receptor was determined in vitro, o...	9258365

PubMed	DOI	Target Context	# Activities
9258365	10.1021/jm9700530	Delta-type opioid receptor	2
9258365	10.1021/jm9700530	Mu-type opioid receptor	2
9258365	10.1021/jm9700530	Opioid receptors; mu & delta	1
9258365	10.1021/jm9700530	Unchecked	1

Data from ChEMBL 36 via Core Engine