Compound Detail

CHEMBL4127702

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4127702
Phase	Preclinical
Structure Type	MOL
InChI Key	ILPSPIMQHZJXNK-ZRBLBEILSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

603.1

MW (Da)

-0.39

ALogP

HBA

HBD

238.5

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	IC50	9.46	9.46	0.3	1
Delta-type opioid receptor CHEMBL3222	IC50	8.79	7.625	1.6	2
Mu-type opioid receptor CHEMBL4354	IC50	8.62	8.62	2.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.35	nM	9.46	Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed...	29853330
Delta-type opioid receptor	IC50	=	1.63	nM	8.79	Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh...	29853330
Mu-type opioid receptor	IC50	=	2.39	nM	8.62	Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio...	29853330
Delta-type opioid receptor	IC50	=	346.0	nM	6.46	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