Compound Detail
CHEMBL2372276
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NC(N)=NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[C@@H]1CCCN1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2372276 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | COQNAUDJZKBTMO-OLKWYUCKSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1363.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.9
Kd 2 meas. best 7.29
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 7.9 | 7.8 | 12.6 | 2 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.45 | 7.45 | 35.5 | 1 |
| B2 bradykinin receptor CHEMBL2501 | Kd | 7.29 | 7.29 | 51.3 | 1 |
| B2 bradykinin receptor CHEMBL3453 | Kd | 5.13 | 5.13 | 7413.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 12.59 | nM | 7.9 | Binding affinity towards Bradykinin receptor B2 in human S34 clone cells | 8691478 |
| B2 bradykinin receptor | Ki | = | 20.0 | nM | 7.7 | Displacement of radiolabeled NPC 567 from human bradykinin B2 receptor | 18983139 |
| B2 bradykinin receptor | IC50 | = | 32.0 | nM | 7.5 | Displacement of radiolabeled NPC 567 from human bradykinin B2 receptor | 18983139 |
| Unchecked | Ki | = | 35.48 | nM | 7.45 | Binding affinity towards bradykinin receptor using [3H]BK as radioligand in guin... | 8691478 |
| B2 bradykinin receptor | Kd | = | 51.29 | nM | 7.29 | In vitro Bradykinin receptor B2 antagonist activity by using rat uterus function... | 8691478 |
| B2 bradykinin receptor | Kd | = | 7413.1 | nM | 5.13 | In vitro antagonistic activity against kinin-induced rabbit jugular vein contrac... | 8642569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8642569 | 10.1021/jm950682e | B2 bradykinin receptor | 2 |
| 8691478 | 10.1021/jm950716i | B2 bradykinin receptor | 2 |
| 18983139 | 10.1021/jm8007618 | B2 bradykinin receptor | 2 |
| 8691478 | 10.1021/jm950716i | Rattus norvegicus | 1 |
| 8691478 | 10.1021/jm950716i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine