Compound Detail
CHEMBL3038100
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N=C(N)NCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL3038100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNGLWYIRQKAUTE-FKJCGLDHSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1277.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
Kd 1 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL2501 | Kd | 9.09 | 9.09 | 0.8 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | - | hr | Rattus norvegicus |
| T1/2 | 3.9 | 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 |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 0.8128 | nM | 9.09 | In vitro Bradykinin receptor B2 antagonist activity by using rat uterus function... | 8691478 |
| Unchecked | Ki | = | 1.413 | nM | 8.85 | Binding affinity towards bradykinin receptor using [3H]BK as radioligand in guin... | 8691478 |
| B2 bradykinin receptor | Ki | = | 12.02 | nM | 7.92 | Binding affinity towards Bradykinin receptor B2 in human S34 clone cells | 8691478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691478 | 10.1021/jm950716i | B2 bradykinin receptor | 2 |
| 8691478 | 10.1021/jm950716i | Rattus norvegicus | 2 |
| 8691478 | 10.1021/jm950716i | Sus scrofa | 2 |
| 8691478 | 10.1021/jm950716i | Unchecked | 1 |
| 8691478 | 10.1021/jm950716i | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine