Compound Detail

CHEMBL4079986

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CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079986
Phase	Preclinical
Structure Type	MOL
InChI Key	MEZXJJGYHMNUJA-BXXNOCLASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1148.4

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C54H85N17O11
MW	1148.38

Activity Summary

EC50 4 meas. best 9.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-U receptor 2 CHEMBL3351217	EC50	9.77	9.77	0.2	1
Neuromedin-U receptor 2 CHEMBL1075144	EC50	9.37	9.37	0.4	1
Neuromedin-U receptor 1 CHEMBL1075178	EC50	9.0	9.0	1.0	1
Neuromedin-U receptor 1 CHEMBL3351216	EC50	8.47	8.47	3.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-U receptor 2	EC50	=	0.17	nM	9.77	Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of ...	28657315
Neuromedin-U receptor 2	EC50	=	0.43	nM	9.37	Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of ...	28657315
Neuromedin-U receptor 1	EC50	=	1.0	nM	9.0	Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of ...	28657315
Neuromedin-U receptor 1	EC50	=	3.4	nM	8.47	Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of ...	28657315

Literature References

PubMed	DOI	Target Context	# Activities
28657315	10.1021/acs.jmedchem.7b00330	Neuromedin-U receptor 1	2
28657315	10.1021/acs.jmedchem.7b00330	Neuromedin-U receptor 2	2

Data from ChEMBL 36 via Core Engine