Compound Detail

CHEMBL419414

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL419414
Phase	Preclinical
Structure Type	MOL
InChI Key	PUZQCAIXBLYSBU-ROFXEPAZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

0.43

ALogP

HBA

HBD

133.6

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.62

Ki 2 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	7.77	7.77	17.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.62	6.62	237.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.32	6.32	480.0	1
Opioid receptors; mu & delta CHEMBL2095149	IC50	5.98	5.98	1050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	17.0	nM	7.77	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	237.0	nM	6.62	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	480.0	nM	6.32	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Opioid receptors; mu & delta	IC50	=	1050.0	nM	5.98	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622

PubMed	DOI	Target Context	# Activities
2828622	10.1021/jm00397a019	Opioid receptors; mu & delta	3
2828622	10.1021/jm00397a019	Mu-type opioid receptor	2
2828622	10.1021/jm00397a019	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine