Compound Detail
CHEMBL412824
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NCCCCC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O
Basic Information
| ChEMBL ID | CHEMBL412824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXMVCNAZMAVIBE-SXGBRQJCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1044.2
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.66
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Homo sapiens CHEMBL372 | Kd | 7.4 | 7.4 | 39.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.22 | nM | 9.66 | Ability to bind to human cloned B1 receptor in competition binding experiments w... | 10882364 |
| B2 bradykinin receptor | Ki | = | 0.4 | nM | 9.4 | Ability to bind to human cloned B2 receptor in competition binding experiments w... | 10882364 |
| Homo sapiens | Kd | = | 39.81 | nM | 7.4 | Ability to inhibit contraction of human umbilical vein (HUV) induced by [des-Arg... | 10882364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882364 | 10.1021/jm990961s | Homo sapiens | 2 |
| 10882364 | 10.1021/jm990961s | B2 bradykinin receptor | 1 |
| 10882364 | 10.1021/jm990961s | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine