Compound Detail

CHEMBL4127080

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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](Cc1ccccc1-c1ccccc1)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127080
Phase	Preclinical
Structure Type	MOL
InChI Key	KCJRXZKWDKTEFK-NHKHRBQYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

644.8

MW (Da)

0.62

ALogP

HBA

HBD

238.5

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	IC50	9.27	9.27	0.5	1
Mu-type opioid receptor CHEMBL4354	IC50	8.46	8.46	3.5	1
Delta-type opioid receptor CHEMBL3222	IC50	8.16	7.925	7.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.54	nM	9.27	Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed...	29853330
Mu-type opioid receptor	IC50	=	3.47	nM	8.46	Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio...	29853330
Delta-type opioid receptor	IC50	=	6.99	nM	8.16	Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh...	29853330
Delta-type opioid receptor	IC50	=	20.25	nM	7.69	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	2
29853330	10.1016/j.bmcl.2018.05.015	Delta-type opioid receptor	2
29853330	10.1016/j.bmcl.2018.05.015	Unchecked	1

Data from ChEMBL 36 via Core Engine