Compound Detail

CHEMBL4128530

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C=Cc1ccccc1C[C@@H](C(=O)NCC(N)=O)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128530
Phase	Preclinical
Structure Type	MOL
InChI Key	QMSFTMNSMKWZSC-DKLXNKCPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

523.6

MW (Da)

0.70

ALogP

HBA

HBD

167.8

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.44

EC50 2 meas. best 8.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	IC50	9.44	9.44	0.4	1
Mu-type opioid receptor CHEMBL4354	IC50	9.19	9.19	0.6	1
Delta-type opioid receptor CHEMBL3222	IC50	9.16	8.195	0.7	2
Delta-type opioid receptor CHEMBL269	EC50	8.36	8.36	4.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.36	nM	9.44	Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed...	29853330
Mu-type opioid receptor	IC50	=	0.641	nM	9.19	Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio...	29853330
Delta-type opioid receptor	IC50	=	0.689	nM	9.16	Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh...	29853330
Delta-type opioid receptor	EC50	=	4.4	nM	8.36	Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expre...	29853330
Delta-type opioid receptor	IC50	=	59.4	nM	7.23	Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor...	29853330

PubMed	DOI	Target Context	# Activities
29853330	10.1016/j.bmcl.2018.05.015	Mu-type opioid receptor	3
29853330	10.1016/j.bmcl.2018.05.015	Delta-type opioid receptor	3
29853330	10.1016/j.bmcl.2018.05.015	Unchecked	1

Data from ChEMBL 36 via Core Engine