Compound Detail
CHEMBL3038096
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NC(N)=NCCC[C@H](NC(=O)CN(C(=O)[C@@H](Cc1ccccc1)NC(=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 | CHEMBL3038096 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GLGIPOFSNUBXAM-QSBTYHCNSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1280.5
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.98
IC50 1 meas. best 5.52
Kd 1 meas. best 7.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.98 | 8.98 | 1.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| B2 bradykinin receptor CHEMBL2501 | Kd | 7.73 | 7.73 | 18.6 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 5.52 | 5.52 | 3019.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.047 | nM | 8.98 | Binding affinity towards bradykinin receptor using [3H]BK as radioligand in guin... | 8691478 |
| B2 bradykinin receptor | Ki | = | 2.692 | nM | 8.57 | Binding affinity towards Bradykinin receptor B2 in human S34 clone cells | 8691478 |
| B2 bradykinin receptor | Kd | = | 18.62 | nM | 7.73 | In vitro Bradykinin receptor B2 antagonist activity by using rat uterus function... | 8691478 |
| B1 bradykinin receptor | IC50 | = | 3019.95 | nM | 5.52 | In vitro Bradykinin receptor B1 antagonist activity in functional tissue within ... | 8691478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691478 | 10.1021/jm950716i | B2 bradykinin receptor | 2 |
| 8691478 | 10.1021/jm950716i | Rattus norvegicus | 1 |
| 8691478 | 10.1021/jm950716i | B1 bradykinin receptor | 1 |
| 8691478 | 10.1021/jm950716i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine