Compound Detail
CHEMBL324575
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CCCOc1c(N(C)C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc(OC)c1COc1cccc2ccc(C)nc12
Basic Information
| ChEMBL ID | CHEMBL324575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHVBUVLIEWZMCM-LDADJPATSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
621.7
MW (Da)
6.73
ALogP
6
HBA
1
HBD
90.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.66
IC50 1 meas. best 7.48
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 7.48 | 7.48 | 32.9 | 1 |
| B2 bradykinin receptor CHEMBL4111 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 3.9 | nM | 8.41 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | IC50 | = | 32.9 | nM | 7.48 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | EC50 | = | 220.0 | nM | 6.66 | 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