Compound Detail
CHEMBL114180
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Basic Information
| ChEMBL ID | CHEMBL114180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTAARZWLIWWBTL-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
3.93
ALogP
5
HBA
2
HBD
107.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.54
IC50 1 meas. best 7.19
Ki 1 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 7.19 | 7.19 | 64.8 | 1 |
| B2 bradykinin receptor CHEMBL4111 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 8.3 | nM | 8.08 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | IC50 | = | 64.8 | nM | 7.19 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | EC50 | = | 290.0 | nM | 6.54 | Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GP... | 10091678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091678 | 10.1016/s0960-894x(98)00736-7 | B2 bradykinin receptor | 4 |
Data from ChEMBL 36 via Core Engine