Compound Detail

CHEMBL1689548

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Cc1cc(CC(N)C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)c2ccccc2)cc(C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1689548
Phase	Preclinical
Structure Type	MOL
InChI Key	QAAOETKKVXBFDC-KJOJLLNVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

641.8

MW (Da)

3.06

ALogP

HBA

HBD

176.6

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.33

EC50 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.33	9.33	0.5	1
Mu-type opioid receptor CHEMBL270	EC50	7.77	7.77	17.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.85	6.85	142.0	1

Parameter	Value	Units	Species
T1/2	20.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.47	nM	9.33	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane homogena...	21287991
Mu-type opioid receptor	EC50	=	17.0	nM	7.77	Agonist activity at mu opioid receptor in rat brain membrane by [35S]GTPgammaS b...	21287991
Delta-type opioid receptor	Ki	=	142.0	nM	6.85	Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain ...	21287991

PubMed	DOI	Target Context	# Activities
21287991	10.1021/jm101515v	Mu-type opioid receptor	4
21287991	10.1021/jm101515v	Brain	1
21287991	10.1021/jm101515v	Unchecked	1
21287991	10.1021/jm101515v	Delta-type opioid receptor	1

Data from ChEMBL 36 via Core Engine