Compound Detail
CHEMBL3038099
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NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C1CCCCC1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3038099 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UZTHIUKOCVEJNZ-DJCYIJCASA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1292.5
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.11
Kd 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 10.11 | 10.11 | 0.1 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| B2 bradykinin receptor CHEMBL2501 | Kd | 9.31 | 9.31 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Sus scrofa |
| T1/2 | 6.0 | hr | Sus scrofa |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.07762 | nM | 10.11 | Binding affinity towards bradykinin receptor using [3H]BK as radioligand in guin... | 8691478 |
| B2 bradykinin receptor | Ki | = | 0.2399 | nM | 9.62 | Binding affinity towards Bradykinin receptor B2 in human S34 clone cells | 8691478 |
| B2 bradykinin receptor | Kd | = | 0.4898 | nM | 9.31 | In vitro Bradykinin receptor B2 antagonist activity by using rat uterus function... | 8691478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691478 | 10.1021/jm950716i | Oryctolagus cuniculus | 8 |
| 8691478 | 10.1021/jm950716i | Rattus norvegicus | 3 |
| 8691478 | 10.1021/jm950716i | B2 bradykinin receptor | 2 |
| 8691478 | 10.1021/jm950716i | Sus scrofa | 2 |
| 8691478 | 10.1021/jm950716i | B1 bradykinin receptor | 1 |
| 8691478 | 10.1021/jm950716i | Unchecked | 1 |
| 8691478 | 10.1021/jm950716i | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine