Compound Detail
CHEMBL425588
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COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL425588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSZRHIVDXIDEAX-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.78
ALogP
7
HBA
1
HBD
87.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 10.35 | 9.745 | 0.0 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.045 | nM | 10.35 | Binding affinity to human BK1 receptor | 16529929 |
| B1 bradykinin receptor | Ki | = | 0.045 | nM | 10.35 | Antagonist activity at human bradykinin B1 receptor expressed in human HEK293 ce... | 21615150 |
| B1 bradykinin receptor | Ki | = | 0.05 | nM | 10.3 | Binding affinity to human BK1 receptor E273 mutant | 16529929 |
| B1 bradykinin receptor | Ki | = | 0.08 | nM | 10.1 | Binding affinity to human BK1 receptor D291 mutant | 16529929 |
| B1 bradykinin receptor | Ki | = | 0.83 | nM | 9.08 | Binding affinity to human BK1 receptor N298 mutant | 16529929 |
| B1 bradykinin receptor | Ki | = | 5.12 | nM | 8.29 | Binding affinity to human BK1 receptor Q295 mutant | 16529929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16529929 | 10.1016/j.bmcl.2006.01.112 | B1 bradykinin receptor | 5 |
| 21615150 | 10.1021/jm200371q | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine