Compound Detail
CHEMBL422954
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CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)[n+]([O-])c2ccccc2[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL422954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAIRPFAOUXHWIR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.89
ALogP
5
HBA
1
HBD
108.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094112 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | Ki | = | 2.6 | nM | 8.59 | Tested for binding affinity by measuring displacement of [125I]-Sar1 Ile8 angiot... | - |
| Unchecked | Ki | = | 2.6 | nM | 8.59 | Binding affinity to angiotensin AT1 receptor in rat adrenal cortical membranes | 21071232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80738-1 | Rattus norvegicus | 3 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 2 |
| - | 10.1016/S0960-894X(01)80738-1 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine