Compound Detail
CHEMBL2028838
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N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC3CCCCC3N2C(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@H](Cc2cccs2)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL2028838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTVAGRLSKNGDBG-VCDHWJRKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
676.8
MW (Da)
0.77
ALogP
7
HBA
6
HBD
189.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3453 | Kd | 7.39 | 7.39 | 40.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 40.74 | nM | 7.39 | 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 |
Data from ChEMBL 36 via Core Engine