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Compound Detail

CHEMBL4169726

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(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 CHEMBL4169726
Phase Preclinical
Structure Type MOL
InChI Key AEVLMBKBJNHTAT-FKRLEHQTSA-N
2
Targets
8
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

1153.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H80N16O11
MW 1153.36

Activity Summary

EC50 4 meas. best 9.29
IC50 4 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-U receptor 1
CHEMBL1075178
 IC50 9.54 9.54 0.3 2
Neuromedin-U receptor 1
CHEMBL1075178
 EC50 9.29 9.29 0.5 2
Neuromedin-U receptor 2
CHEMBL1075144
 EC50 9.15 9.15 0.7 2
Neuromedin-U receptor 2
CHEMBL1075144
 IC50 8.7 8.7 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.963 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-U receptor 1 IC50 = 0.29 nM 9.54 Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes a... 29329072
Neuromedin-U receptor 1 IC50 = 0.29 nM 9.54 Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hr... 29795766
Neuromedin-U receptor 1 EC50 = 0.51 nM 9.29 Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction ... 29329072
Neuromedin-U receptor 1 EC50 = 0.51 nM 9.29 Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumu... 29795766
Neuromedin-U receptor 2 EC50 = 0.71 nM 9.15 Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction ... 29329072
Neuromedin-U receptor 2 EC50 = 0.71 nM 9.15 Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumu... 29795766
Neuromedin-U receptor 2 IC50 = 2.0 nM 8.7 Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes a... 29329072
Neuromedin-U receptor 2 IC50 = 2.0 nM 8.7 Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hr... 29795766

Literature References

PubMed DOI Target Context # Activities
29329072 10.1016/j.ejmech.2017.12.035 Neuromedin-U receptor 2 3
29329072 10.1016/j.ejmech.2017.12.035 Neuromedin-U receptor 1 3
29795766 10.1021/acsmedchemlett.8b00105 Neuromedin-U receptor 1 3
29795766 10.1021/acsmedchemlett.8b00105 Neuromedin-U receptor 2 3
29329072 10.1016/j.ejmech.2017.12.035 Unchecked 1
29329072 10.1016/j.ejmech.2017.12.035 ADMET 1
29795766 10.1021/acsmedchemlett.8b00105 Unchecked 1

Data from ChEMBL 36 via Core Engine