Compound Detail
CHEMBL113963
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COc1cccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
Basic Information
| ChEMBL ID | CHEMBL113963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRFPQMIXTRKWGR-RVDMUPIBSA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
555.0
MW (Da)
5.45
ALogP
6
HBA
1
HBD
104.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.39
IC50 1 meas. best 9.15
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| B2 bradykinin receptor CHEMBL4111 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| B2 bradykinin receptor CHEMBL4111 | EC50 | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.1 | nM | 10.0 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | IC50 | = | 0.7 | nM | 9.15 | Inhibition of specific binding of [3H]BK to bradykinin B2 receptors of guinea pi... | 10091678 |
| B2 bradykinin receptor | EC50 | = | 4.1 | nM | 8.39 | 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