Compound Detail

CHEMBL129815

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CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL129815
Phase	Preclinical
Structure Type	BOTH
InChI Key	CPCISRCHDNVGRE-SHHOUWCKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

808.0

MW (Da)

-1.47

ALogP

HBA

HBD

293.0

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.04

Ki 2 meas. best 6.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	7.04	7.04	90.5	1
Mu-type opioid receptor CHEMBL4354	IC50	6.6	6.6	251.0	1
Mu-type opioid receptor CHEMBL270	Ki	6.47	6.47	338.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.25	6.25	562.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	90.5	nM	7.04	Inhibition of electrically evoked contractions in mouse vas deferens	1331451
Mu-type opioid receptor	IC50	=	251.0	nM	6.6	Inhibition of electrically evoked contractions in Guinea pig ileum	1331451
Mu-type opioid receptor	Ki	=	338.0	nM	6.47	Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane	1331451
Delta-type opioid receptor	Ki	=	562.0	nM	6.25	Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane	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