Compound Detail
CHEMBL80472
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL80472 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BGAPYBBQGHUQNM-YYGRSCHNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
870.0
MW (Da)
-2.72
ALogP
11
HBA
9
HBD
325.3
PSA (Ų)
0.03
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.4
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 6.42 | 6.42 | 382.0 | 1 |
| Homo sapiens CHEMBL372 | Kd | 6.4 | 6.4 | 398.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 382.0 | nM | 6.42 | Ability to bind to human cloned B1 receptor in competition binding experiments w... | 10882364 |
| Homo sapiens | Kd | = | 398.11 | nM | 6.4 | Ability to inhibit contraction of human umbilical vein (HUV) induced by [des-Arg... | 10882364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6118437 | 10.1021/jm00144a008 | B1 bradykinin receptor | 3 |
| 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