Compound Detail
CHEMBL264517
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NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL264517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYDMCZYUJWEDCS-XOELGGNHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
925.2
MW (Da)
0.60
ALogP
10
HBA
10
HBD
340.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4613 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| B2 bradykinin receptor CHEMBL4111 | Kd | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Kd | = | 100.0 | nM | 7.0 | Antagonistic activity against Bradykinin receptor B1 of rat ileum longitudinal s... | 9986712 |
| B2 bradykinin receptor | Kd | = | 3981.07 | nM | 5.4 | Antagonistic activity against Bradykinin receptor B2 of guinea pig ileum longitu... | 9986712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986712 | 10.1021/jm980495r | B1 bradykinin receptor | 1 |
| 9986712 | 10.1021/jm980495r | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine