Compound Detail

CHEMBL338773

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CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCCC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338773
Phase	Preclinical
Structure Type	MOL
InChI Key	MNCXVLXVHKSGGP-ZWKOTPCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.6

MW (Da)

0.78

ALogP

HBA

HBD

133.6

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.81

Ki 2 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	7.82	7.82	15.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.81	6.81	154.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.22	6.22	600.0	1
Opioid receptors; mu & delta CHEMBL2095149	IC50	6.13	6.13	733.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	15.0	nM	7.82	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	154.0	nM	6.81	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	600.0	nM	6.22	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Opioid receptors; mu & delta	IC50	=	733.0	nM	6.13	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