Compound Detail
CHEMBL2028835
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NCCCC[C@@H]1N[C@@H](Cc2cccs2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2C3CCCCC3C[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2028835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBPVODNFTHTIGK-KYLHHWQISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
748.0
MW (Da)
1.05
ALogP
9
HBA
6
HBD
218.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3453 | Kd | 6.84 | 6.84 | 144.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 144.54 | nM | 6.84 | 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 | 1 |
Data from ChEMBL 36 via Core Engine