Compound Detail
CHEMBL543657
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COCCNC(=O)c1cccc(NC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)c1.Cl
Basic Information
| ChEMBL ID | CHEMBL543657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNWRCAAOAJCHPH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1192425 |
| Active Moiety | CHEMBL1192425 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.4
MW (Da)
5.45
ALogP
7
HBA
3
HBD
126.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.79 | nM | 9.1 | Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady... | 9767642 |
| B2 bradykinin receptor | IC50 | = | 20.0 | nM | 7.7 | Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 ... | 9767642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767642 | 10.1021/jm980214f | B2 bradykinin receptor | 2 |
| 9767642 | 10.1021/jm980214f | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine