Compound Detail

CHEMBL3264360

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3264360
Phase	Preclinical
Structure Type	MOL
InChI Key	BNCUONHDNJHYQU-ZHNJQXOLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

811.9

MW (Da)

-3.87

ALogP

HBA

HBD

359.4

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.84

Ki 2 meas. best 9.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.69	9.69	0.2	1
Mu-type opioid receptor CHEMBL4354	IC50	8.84	8.84	1.5	1
Delta-type opioid receptor CHEMBL3222	IC50	8.56	8.56	2.8	1
Delta-type opioid receptor CHEMBL269	Ki	7.92	7.92	11.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.203	nM	9.69	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes	24839540
Mu-type opioid receptor	IC50	=	1.46	nM	8.84	Agonist activity at mu opioid receptor in guinea pig ileum	24839540
Delta-type opioid receptor	IC50	=	2.75	nM	8.56	Agonist activity at delta opioid receptor in mouse vas deferens	24839540
Delta-type opioid receptor	Ki	=	11.9	nM	7.92	Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes	24839540

PubMed	DOI	Target Context	# Activities
24839540	10.1021/ml4004765	Mus musculus	9
24839540	10.1021/ml4004765	Mu-type opioid receptor	2
24839540	10.1021/ml4004765	Delta-type opioid receptor	2
24839540	10.1021/ml4004765	Unchecked	1
24839540	10.1021/ml4004765	Plasma	1

Data from ChEMBL 36 via Core Engine