Compound Detail
CHEMBL4105671
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C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4105671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGWYTKNQZADWFN-NKEBBNOXSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
938.1
MW (Da)
1.67
ALogP
9
HBA
13
HBD
329.4
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-U receptor 1 CHEMBL1075178 | EC50 | 9.6 | 9.6 | 0.2 | 1 |
| Neuromedin-U receptor 1 CHEMBL3351216 | EC50 | 8.05 | 8.05 | 8.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10883.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.55 | ml/min | Rattus norvegicus |
| MRT | 0.56 | hr | Rattus norvegicus |
| T1/2 | 0.1667 | hr | Homo sapiens |
| T1/2 | 0.1667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-U receptor 1 | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of ... | 28548497 |
| Neuromedin-U receptor 1 | EC50 | = | 8.9 | nM | 8.05 | Agonist activity at mouse NMUR1 expressed in HEK293 cells assessed as induction ... | 28548497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Serum | 5 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Neuromedin-U receptor 1 | 5 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Rattus norvegicus | 3 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Prothrombin | 2 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Mus musculus | 2 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Neuromedin-U receptor 2 | 2 |
| 28548497 | 10.1021/acs.jmedchem.7b00694 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine