Compound Detail
CHEMBL555556
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Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C#N)c4)c3Cl)cccn2c1Br.Cl
Basic Information
| ChEMBL ID | CHEMBL555556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHGYEBDGABGOQZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195904 |
| Active Moiety | CHEMBL1195904 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
616.3
MW (Da)
5.95
ALogP
6
HBA
2
HBD
111.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 1.4 | nM | 8.85 | Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady... | 9767642 |
| B2 bradykinin receptor | IC50 | = | 190.0 | nM | 6.72 | 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