Compound Detail

CHEMBL338985

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338985
Phase	Preclinical
Structure Type	BOTH
InChI Key	FYZAGLMEHOJAIB-AVLNBOPFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

822.0

MW (Da)

-1.08

ALogP

HBA

HBD

293.0

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.04

Ki 2 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	6.14	6.14	724.0	1
Delta-type opioid receptor CHEMBL3222	IC50	6.04	6.04	919.0	1
Mu-type opioid receptor CHEMBL270	Ki	6.02	6.02	955.0	1
Mu-type opioid receptor CHEMBL4354	IC50	5.41	5.41	3880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	724.0	nM	6.14	Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane	1331451
Delta-type opioid receptor	IC50	=	919.0	nM	6.04	Inhibition of electrically evoked contractions in mouse vas deferens	1331451
Mu-type opioid receptor	Ki	=	955.0	nM	6.02	Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane	1331451
Mu-type opioid receptor	IC50	=	3880.0	nM	5.41	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