Compound Detail
CHEMBL496529
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C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(CO)n2)cc1F
Basic Information
| ChEMBL ID | CHEMBL496529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOCOFUSYVNUYNP-LILOVNGRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
506.8
MW (Da)
3.71
ALogP
7
HBA
3
HBD
121.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expr... | 18722115 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18722115 | 10.1016/j.bmcl.2008.07.126 | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine