Compound Detail

CHEMBL2028972

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2028972
Phase	Preclinical
Structure Type	MOL
InChI Key	RTMKKGXDPBYWCA-DTXPUJKBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.7

MW (Da)

3.08

ALogP

HBA

HBD

150.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.38

IC50 1 meas. best 5.9

Kd 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.38	9.38	0.4	1
Mu-type opioid receptor CHEMBL270	Ki	9.03	9.03	0.9	1
Mu-type opioid receptor CHEMBL4354	IC50	5.9	5.9	1254.0	1
Delta-type opioid receptor CHEMBL3222	Kd	5.38	5.38	4168.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.42	nM	9.38	Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat...	16942034
Mu-type opioid receptor	Ki	=	0.93	nM	9.03	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	16942034
Mu-type opioid receptor	IC50	=	1254.0	nM	5.9	Agonist activity at mu opioid receptor assessed as inhibition of electrically-ev...	16942034
Delta-type opioid receptor	Kd	=	4168.69	nM	5.38	Antagonist activity at delta opioid receptor assessed as inhibition of deltorphi...	16942034

PubMed	DOI	Target Context	# Activities
16942034	10.1021/jm060741w	Delta-type opioid receptor	3
16942034	10.1021/jm060741w	Mu-type opioid receptor	2
16942034	10.1021/jm060741w	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine