Compound Detail
CHEMBL385740
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O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@H]1CCOc2cc(CN3CCCCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL385740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQPWKAIEQBOLPJ-AJQTZOPKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
5.88
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Ki 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 6.38 | 6.38 | 418.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 17.0 | nM | 7.77 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cel... | 17243660 |
| B1 bradykinin receptor | IC50 | = | 418.0 | nM | 6.38 | Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells ass... | 17243660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17243660 | 10.1021/jm061224g | B1 bradykinin receptor | 2 |
| 17243660 | 10.1021/jm061224g | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine