Compound Detail

CHEMBL4127485

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COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127485
Phase	Preclinical
Structure Type	MOL
InChI Key	UAJIBHYIOKBSNN-VXNXHJTFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

598.7

MW (Da)

-1.04

ALogP

HBA

HBD

247.8

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	IC50	9.33	9.33	0.5	1
Mu-type opioid receptor CHEMBL4354	IC50	9.04	9.04	0.9	1
Delta-type opioid receptor CHEMBL3222	IC50	8.28	7.715	5.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.47	nM	9.33	Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed...	29853330
Mu-type opioid receptor	IC50	=	0.901	nM	9.04	Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio...	29853330
Delta-type opioid receptor	IC50	=	5.23	nM	8.28	Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh...	29853330
Delta-type opioid receptor	IC50	=	70.2	nM	7.15	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