Compound Detail

CHEMBL3315349

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)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	CHEMBL3315349
Phase	Preclinical
Structure Type	BOTH
InChI Key	VXJPSOQJNUZHDN-YJFQKBDPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3080.4

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C141H203N41O38
MW	3080.42

Activity Summary

EC50 7 meas. best 9.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-U receptor 1 CHEMBL1075178	EC50	9.85	9.3967	0.1	3
Neuromedin-U receptor 2 CHEMBL1075144	EC50	9.1	7.9875	0.8	4

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.08333	hr	Mus musculus
T1/2	0.1333	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-U receptor 1	EC50	=	0.14	nM	9.85	Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular...	25815150
Neuromedin-U receptor 1	EC50	=	0.43	nM	9.37	Agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization a...	24999562
Neuromedin-U receptor 2	EC50	=	0.7943	nM	9.1	Agonist activity at recombinant human NMU2 expressed in HEK293 cells assessed as...	26204509
Neuromedin-U receptor 2	EC50	=	0.92	nM	9.04	Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular...	25815150
Neuromedin-U receptor 1	EC50	=	1.072	nM	8.97	Agonist activity at recombinant human NMU1 expressed in HEK293 cells assessed as...	26204509
Neuromedin-U receptor 2	EC50	=	2.5	nM	8.6	Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization a...	24999562
Neuromedin-U receptor 2	EC50	=	6100.0	nM	5.21	Agonist activity at human NMU2R transfected in HEK293 cells after 7 hrs by lucif...	25262941

Literature References

PubMed	DOI	Target Context	# Activities
24999562	10.1021/jm500599s	Neuromedin-U receptor 2	2
24999562	10.1021/jm500599s	Neuromedin-U receptor 1	2
24999562	10.1021/jm500599s	Unchecked	2
25262941	10.1016/j.bmc.2014.08.038	Neuromedin-U receptor 2	1
25815150	10.1021/ml500494j	Serum	1
25815150	10.1021/ml500494j	Neuromedin-U receptor 2	1
25815150	10.1021/ml500494j	Neuromedin-U receptor 1	1
26204509	10.1016/j.ejmech.2015.07.020	Mus musculus	1
26204509	10.1016/j.ejmech.2015.07.020	Neuromedin-U receptor 1	1
26204509	10.1016/j.ejmech.2015.07.020	Neuromedin-U receptor 2	1
26204509	10.1016/j.ejmech.2015.07.020	Plasma	1
28935264	10.1016/j.bmcl.2017.09.019	Plasma	1

Data from ChEMBL 36 via Core Engine