Compound Detail
CHEMBL113176
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COc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(SC)c1COc1cccc2ccc(C)nc12
Basic Information
| ChEMBL ID | CHEMBL113176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNQXHTZBJVYQCO-GZTJUZNOSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
6.66
ALogP
6
HBA
1
HBD
80.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.96
IC50 1 meas. best 6.41
Ki 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Ki | 7.34 | 7.34 | 45.4 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 6.41 | 6.41 | 393.0 | 1 |
| B2 bradykinin receptor CHEMBL4111 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 45.4 | nM | 7.34 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | IC50 | = | 393.0 | nM | 6.41 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | EC50 | = | 1100.0 | nM | 5.96 | 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 | 3 |
| 10091678 | 10.1016/s0960-894x(98)00736-7 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine