Compound Detail

CHEMBL333064

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL333064
Phase	Preclinical
Structure Type	MOL
InChI Key	YGFUILXJHYIEQF-ODEHXSTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.7

MW (Da)

-1.20

ALogP

HBA

HBD

261.3

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.42

Ki 2 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; mu & delta CHEMBL2095149	IC50	7.42	7.42	38.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.4	6.4	395.0	1
Mu-type opioid receptor CHEMBL270	Ki	5.01	5.01	9790.0	1
Mu-type opioid receptor CHEMBL4354	IC50	4.85	4.85	14000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; mu & delta	IC50	=	38.0	nM	7.42	Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple...	2828622
Delta-type opioid receptor	Ki	=	395.0	nM	6.4	Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran...	2828622
Mu-type opioid receptor	Ki	=	9790.0	nM	5.01	Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes	2828622
Mu-type opioid receptor	IC50	=	14000.0	nM	4.85	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