Compound Detail
CHEMBL555006
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CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL555006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCCNKEYQJFUUEG-CWQUOYFRSA-N |
| Parent Compound | CHEMBL1195619 |
| Active Moiety | CHEMBL1195619 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
3.72
ALogP
8
HBA
4
HBD
156.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| B2 bradykinin receptor CHEMBL3157 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | IC50 | = | 0.87 | nM | 9.06 | Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea... | 9804698 |
| B2 bradykinin receptor | IC50 | = | 1.5 | nM | 8.82 | Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin rec... | 9804698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9804698 | 10.1021/jm980330i | B2 bradykinin receptor | 2 |
| 9804698 | 10.1021/jm980330i | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine