Compound Detail
CHEMBL542479
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Cc1ccc2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3C)c2n1.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL542479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNNYHMFNAKMTJT-ZEIDDFDZSA-N |
| Parent Compound | CHEMBL1191388 |
| Active Moiety | CHEMBL1191388 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
5.05
ALogP
6
HBA
1
HBD
104.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
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 | 7.41 | 7.41 | 39.0 | 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 (0.06 nM) to Brady... | 9767643 |
| B2 bradykinin receptor | IC50 | = | 39.0 | nM | 7.41 | Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w... | 9767643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9767643 | 10.1021/jm980300f | B2 bradykinin receptor | 2 |
| 9767643 | 10.1021/jm980300f | Cavia porcellus | 2 |
Data from ChEMBL 36 via Core Engine