Compound Detail

CHEMBL3408522

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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]1Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408522
Phase	Preclinical
Structure Type	MOL
InChI Key	DXDAOPRJHIBOSF-QAXCHELISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

684.8

MW (Da)

1.36

ALogP

HBA

HBD

207.0

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.05

IC50 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	10.05	10.05	0.1	1
Delta-type opioid receptor CHEMBL269	Ki	8.63	8.63	2.4	1
Mu-type opioid receptor CHEMBL4354	IC50	8.22	8.22	6.0	1
Delta-type opioid receptor CHEMBL3222	IC50	8.06	8.06	8.6	1
Substance-P receptor CHEMBL249	Ki	5.82	5.82	1530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.09	nM	10.05	Displacement of [3H]DAMGO from rat brain MOR after 2 hrs	25544687
Delta-type opioid receptor	Ki	=	2.35	nM	8.63	Displacement of [3H]DSLET from rat brain DOR after 2 hrs	25544687
Mu-type opioid receptor	IC50	=	5.97	nM	8.22	Activation of MOR in guinea pig ileum	25544687
Delta-type opioid receptor	IC50	=	8.64	nM	8.06	Activation of DOR in mouse vas deferens	25544687
Substance-P receptor	Ki	=	1530.0	nM	5.82	Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m...	25544687

PubMed	DOI	Target Context	# Activities
25544687	10.1016/j.ejmech.2014.12.033	Substance-P receptor	2
25544687	10.1016/j.ejmech.2014.12.033	Mu-type opioid receptor	2
25544687	10.1016/j.ejmech.2014.12.033	Delta-type opioid receptor	2
25544687	10.1016/j.ejmech.2014.12.033	Unchecked	1

Data from ChEMBL 36 via Core Engine