Compound Detail

CHEMBL337898

Enter ChEMBL ID:

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

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337898
Phase	Preclinical
Structure Type	BOTH
InChI Key	CJAORFIPPWIGPG-ZJKHCNMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

768.9

MW (Da)

-1.66

ALogP

HBA

HBD

301.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 7.37

Ki 2 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	7.37	7.37	42.7	1
Delta-type opioid receptor CHEMBL269	Ki	7.17	7.17	67.2	1
Mu-type opioid receptor CHEMBL270	Ki	5.06	5.06	8650.0	1
Mu-type opioid receptor CHEMBL4354	IC50	4.92	4.92	11900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	42.7	nM	7.37	Inhibition of electrically evoked contractions in mouse vas deferens	1331451
Delta-type opioid receptor	Ki	=	67.2	nM	7.17	Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain mem...	1331451
Mu-type opioid receptor	Ki	=	8650.0	nM	5.06	Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra...	1331451
Mu-type opioid receptor	IC50	=	11900.0	nM	4.92	Inhibition of electrically evoked contractions in Guinea pig ileum	1331451

PubMed	DOI	Target Context	# Activities
1331451	10.1021/jm00099a025	Mu-type opioid receptor	4
1331451	10.1021/jm00099a025	Delta-type opioid receptor	4
1331451	10.1021/jm00099a025	Opioid receptors; mu & delta	1
1331451	10.1021/jm00099a025	Unchecked	1

Data from ChEMBL 36 via Core Engine