Compound Detail
CHEMBL160547
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O=C(C[C@@H]1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL160547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVRFXIANOFPFCV-MUUNZHRXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.1
MW (Da)
4.11
ALogP
6
HBA
3
HBD
120.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.01 | nM | 11.0 | Binding affinity to human Bradykinin receptor B1 over-expressed in transgenic ra... | 15546726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15546726 | 10.1016/j.bmcl.2004.09.074 | B1 bradykinin receptor | 1 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | B2 bradykinin receptor | 1 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | No relevant target | 1 |
| 15546726 | 10.1016/j.bmcl.2004.09.074 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine