Compound Detail
CHEMBL206312
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Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCCCCN)CC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL206312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMGLRMIUCPVNGK-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
692.7
MW (Da)
4.67
ALogP
7
HBA
4
HBD
153.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.1
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]BK from human B2 receptor transfected in CHO cells | 16759102 |
| B2 bradykinin receptor | Kd | = | 7.943 | nM | 8.1 | Activity at human B2 receptor transfected in CHO cells assessed as ability to an... | 16759102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759102 | 10.1021/jm060137l | B2 bradykinin receptor | 2 |
| 16759102 | 10.1021/jm060137l | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine