Compound Detail

CHEMBL3143756

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3143756
Phase	Preclinical
Structure Type	BOTH
InChI Key	PEEGTDLCSQGWIL-GTKRZRNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

776.9

MW (Da)

3.63

ALogP

HBA

HBD

206.2

PSA (Å²)

0.09

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.64

IC50 1 meas. best 5.72

Kd 1 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.64	9.29	0.2	2
Delta-type opioid receptor CHEMBL3222	Kd	8.42	8.42	3.8	1
Mu-type opioid receptor CHEMBL4354	IC50	5.72	5.72	1887.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.23	nM	9.64	Inhibition constant against synaptosomal Delta Opioid Receptor	16107162
Unchecked	Ki	=	1.14	nM	8.94	Inhibition constant against synaptosomal Mu opioid receptor	16107162
Delta-type opioid receptor	Kd	=	3.802	nM	8.42	Antagonist activity in mouse vas deferens assay	16107162
Mu-type opioid receptor	IC50	=	1887.0	nM	5.72	Agonist activity against mu opioid receptor of guinea pig ileum	16107162

PubMed	DOI	Target Context	# Activities
16107162	10.1021/jm0504959	Unchecked	2
16107162	10.1021/jm0504959	Delta-type opioid receptor	2
16107162	10.1021/jm0504959	Opioid receptors; mu & delta	1
16107162	10.1021/jm0504959	Mu-type opioid receptor	1

Data from ChEMBL 36 via Core Engine