Compound Detail

CHEMBL2370600

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2370600
Phase	Preclinical
Structure Type	MOL
InChI Key	PDXVJTHNKZZZIA-KHMGXFTDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

464.6

MW (Da)

1.23

ALogP

HBA

HBD

142.8

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.98

Ki 2 meas. best 7.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	7.86	7.86	13.7	1
Delta-type opioid receptor CHEMBL269	Ki	7.41	7.41	39.0	1
Opioid receptors; mu & delta CHEMBL2095149	IC50	6.98	6.98	105.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.96	6.96	111.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	13.7	nM	7.86	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Delta-type opioid receptor	Ki	=	39.0	nM	7.41	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Opioid receptors; mu & delta	IC50	=	105.0	nM	6.98	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Mu-type opioid receptor	IC50	=	111.0	nM	6.96	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