Compound Detail

CHEMBL3408521

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3408521
Phase	Preclinical
Structure Type	MOL
InChI Key	WWUPAOQRBLVDHW-DSPMFFIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

699.9

MW (Da)

1.93

ALogP

HBA

HBD

200.2

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.55

IC50 2 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.55	9.55	0.3	1
Delta-type opioid receptor CHEMBL3222	IC50	9.48	9.48	0.3	1
Delta-type opioid receptor CHEMBL269	Ki	9.32	9.32	0.5	1
Mu-type opioid receptor CHEMBL4354	IC50	9.02	9.02	1.0	1
Substance-P receptor CHEMBL249	Ki	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.28	nM	9.55	Displacement of [3H]DAMGO from rat brain MOR after 2 hrs	25544687
Delta-type opioid receptor	IC50	=	0.33	nM	9.48	Activation of DOR in mouse vas deferens	25544687
Delta-type opioid receptor	Ki	=	0.48	nM	9.32	Displacement of [3H]DSLET from rat brain DOR after 2 hrs	25544687
Mu-type opioid receptor	IC50	=	0.96	nM	9.02	Activation of MOR in guinea pig ileum	25544687
Substance-P receptor	Ki	=	3000.0	nM	5.52	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