Compound Detail

CHEMBL2028971

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CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028971
Phase	Preclinical
Structure Type	MOL
InChI Key	VCTWEJIUVCJXEY-CPCREDONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

3.26

ALogP

HBA

HBD

153.9

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.89

IC50 1 meas. best 5.9

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.89	9.89	0.1	1
Mu-type opioid receptor CHEMBL270	Ki	9.2	9.2	0.6	1
Mu-type opioid receptor CHEMBL4354	IC50	5.9	5.9	1248.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.13	nM	9.89	Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat...	16942034
Mu-type opioid receptor	Ki	=	0.63	nM	9.2	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	16942034
Mu-type opioid receptor	IC50	=	1248.0	nM	5.9	Agonist activity at mu opioid receptor assessed as inhibition of electrically-ev...	16942034

PubMed	DOI	Target Context	# Activities
16942034	10.1021/jm060741w	Delta-type opioid receptor	3
16942034	10.1021/jm060741w	Mu-type opioid receptor	2
16942034	10.1021/jm060741w	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine