Compound Detail
CHEMBL3315335
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CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3315335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXEWWEPRKCMGJF-WPMUBMLPSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
835.1
MW (Da)
-1.56
ALogP
10
HBA
11
HBD
339.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.42
IC50 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-U receptor 2 CHEMBL1075144 | EC50 | 8.42 | 8.2667 | 3.8 | 3 |
| Neuromedin-U receptor 2 CHEMBL1075144 | IC50 | 7.36 | 7.36 | 43.9 | 1 |
| Neuromedin-U receptor 1 CHEMBL1075178 | IC50 | 5.37 | 5.37 | 4286.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-U receptor 2 | EC50 | = | 3.8 | nM | 8.42 | Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction ... | 29329072 |
| Neuromedin-U receptor 2 | EC50 | = | 6.4 | nM | 8.19 | Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization a... | 24999562 |
| Neuromedin-U receptor 2 | EC50 | = | 6.4 | nM | 8.19 | Agonist activity at human NMUR2 expressed in CHO cells by Fluo-4-AM dye based ca... | 32247748 |
| Neuromedin-U receptor 2 | IC50 | = | 43.9 | nM | 7.36 | Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes a... | 29329072 |
| Neuromedin-U receptor 1 | IC50 | = | 4286.0 | nM | 5.37 | Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes a... | 29329072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32247748 | 10.1016/j.bmc.2020.115454 | No relevant target | 6 |
| 24999562 | 10.1021/jm500599s | Neuromedin-U receptor 2 | 5 |
| 29329072 | 10.1016/j.ejmech.2017.12.035 | Neuromedin-U receptor 2 | 3 |
| 24999562 | 10.1021/jm500599s | Unchecked | 2 |
| 29329072 | 10.1016/j.ejmech.2017.12.035 | Neuromedin-U receptor 1 | 2 |
| 24999562 | 10.1021/jm500599s | Neuromedin-U receptor 1 | 1 |
| 29329072 | 10.1016/j.ejmech.2017.12.035 | Unchecked | 1 |
| 32247748 | 10.1016/j.bmc.2020.115454 | Neuromedin-U receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine