Compound Detail

CHEMBL436590

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CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL436590
Phase	Preclinical
Structure Type	BOTH
InChI Key	HCGVYWATRUEXKG-GDFXEKLASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

919.1

MW (Da)

0.77

ALogP

HBA

HBD

329.9

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.15

Ki 2 meas. best 9.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.18	9.18	0.7	1
Delta-type opioid receptor CHEMBL3222	IC50	9.15	9.15	0.7	1
Mu-type opioid receptor CHEMBL270	Ki	6.93	6.93	117.0	1
Mu-type opioid receptor CHEMBL4354	IC50	6.62	6.62	241.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.665	nM	9.18	Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane	1331451
Delta-type opioid receptor	IC50	=	0.712	nM	9.15	Inhibition of electrically evoked contractions in mouse vas deferens	1331451
Mu-type opioid receptor	Ki	=	117.0	nM	6.93	Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane	1331451
Mu-type opioid receptor	IC50	=	241.0	nM	6.62	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