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Compound Detail

CHEMBL3356083

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)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 CHEMBL3356083
Phase Preclinical
Structure Type BOTH
InChI Key WBWUFPXBZXKQCJ-AQJXLSMYSA-N
4
Targets
18
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

1111.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C54H78N16O10
MW 1111.32

Activity Summary

EC50 14 meas. best 9.74
IC50 4 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuromedin-U receptor 2
CHEMBL3351217
 EC50 9.74 9.21 0.2 3
Neuromedin-U receptor 2
CHEMBL1075144
 EC50 9.4 8.4475 0.4 4
Neuromedin-U receptor 1
CHEMBL1075178
 EC50 9.35 8.36 0.5 4
Neuromedin-U receptor 1
CHEMBL3351216
 EC50 9.23 8.78 0.6 3
Neuromedin-U receptor 1
CHEMBL1075178
 IC50 9.11 9.11 0.8 2
Neuromedin-U receptor 2
CHEMBL1075144
 IC50 8.77 8.77 1.7 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.07167 hr Homo sapiens
T1/2 0.07167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuromedin-U receptor 2 EC50 = 0.18 nM 9.74 Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of ... 28657315
Neuromedin-U receptor 2 EC50 = 0.4 nM 9.4 Agonist activity at human 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 increase in i... 28935264
Neuromedin-U receptor 2 EC50 = 0.43 nM 9.37 Agonist activity at mouse NMUR2 expressed in CHO cells assessed as increase in i... 28935264
Neuromedin-U receptor 1 EC50 = 0.45 nM 9.35 Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in i... 28935264
Neuromedin-U receptor 1 EC50 = 0.54 nM 9.27 Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of ... 28657315
Neuromedin-U receptor 1 EC50 = 0.59 nM 9.23 Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of ... 28657315
Neuromedin-U receptor 1 IC50 = 0.78 nM 9.11 Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hr... 29795766
Neuromedin-U receptor 1 IC50 = 0.78 nM 9.11 Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes a... 29329072
Neuromedin-U receptor 1 EC50 = 0.81 nM 9.09 Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in i... 28935264
Neuromedin-U receptor 2 IC50 = 1.7 nM 8.77 Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hr... 29795766
Neuromedin-U receptor 2 IC50 = 1.7 nM 8.77 Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes a... 29329072
Neuromedin-U receptor 2 EC50 = 3.0 nM 8.52 Agonist activity at mouse NMUR2 expressed in HEK293 cells by calcium mobilizatio... 24999562
Neuromedin-U receptor 1 EC50 = 9.5 nM 8.02 Agonist activity at mouse NMUR1 expressed in HEK293 cells by calcium mobilizatio... 24999562
Neuromedin-U receptor 2 EC50 = 30.8 nM 7.51 Agonist activity at human NMUR2 expressed in HEK293 cells assessed as IP3 accumu... 29795766
Neuromedin-U receptor 2 EC50 = 30.8 nM 7.51 Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction ... 29329072
Neuromedin-U receptor 1 EC50 = 38.9 nM 7.41 Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction ... 29329072
Neuromedin-U receptor 1 EC50 = 38.9 nM 7.41 Agonist activity at human NMUR1 expressed in HEK293 cells assessed as IP3 accumu... 29795766

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
28935264 10.1016/j.bmcl.2017.09.019 Neuromedin-U receptor 1 2
28935264 10.1016/j.bmcl.2017.09.019 Neuromedin-U receptor 2 2
29329072 10.1016/j.ejmech.2017.12.035 Neuromedin-U receptor 2 2
29329072 10.1016/j.ejmech.2017.12.035 Neuromedin-U receptor 1 2
29795766 10.1021/acsmedchemlett.8b00105 Neuromedin-U receptor 1 2
29795766 10.1021/acsmedchemlett.8b00105 Neuromedin-U receptor 2 2
24999562 10.1021/jm500599s Neuromedin-U receptor 2 1
24999562 10.1021/jm500599s Neuromedin-U receptor 1 1
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 ADMET 1
29795766 10.1021/acsmedchemlett.8b00105 Unchecked 1

Data from ChEMBL 36 via Core Engine