Compound Detail

CHEMBL4514319

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Cc1cc(O)c(Cl)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4514319
Phase	Preclinical
Structure Type	MOL
InChI Key	PDKCGZGFRIANAD-LJWNLINESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

634.2

MW (Da)

2.46

ALogP

HBA

HBD

167.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.59

EC50 1 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	9.59	9.59	0.3	1
Mu-type opioid receptor CHEMBL233	EC50	9.21	9.21	0.6	1
Kappa-type opioid receptor CHEMBL237	Ki	7.43	7.43	37.3	1
Delta-type opioid receptor CHEMBL236	Ki	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.26	nM	9.59	Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membr...	31276897
Mu-type opioid receptor	EC50	=	0.6166	nM	9.21	Agonist activity at human recombinant MOR expressed in CHO cells co-expressing C...	31276897
Kappa-type opioid receptor	Ki	=	37.3	nM	7.43	Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cell mem...	31276897
Delta-type opioid receptor	Ki	=	900.0	nM	6.05	Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cel...	31276897

PubMed	DOI	Target Context	# Activities
31276897	10.1016/j.ejmech.2019.06.077	Mu-type opioid receptor	3
31276897	10.1016/j.ejmech.2019.06.077	No relevant target	2
31276897	10.1016/j.ejmech.2019.06.077	Delta-type opioid receptor	1
31276897	10.1016/j.ejmech.2019.06.077	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine