Compound Detail
CHEMBL325624
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Cc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4scnc34)c2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL325624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVCCZTMYGONBGP-JLHYYAGUSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
6.28
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.89
IC50 1 meas. best 5.87
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| B2 bradykinin receptor CHEMBL4111 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 160.0 | nM | 6.8 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | EC50 | = | 1300.0 | nM | 5.89 | Inhibition of BK-induced (4x10E-8M) contraction of isolated guinea pig ileum (GP... | 10091678 |
| B2 bradykinin receptor | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 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