Compound Detail
CHEMBL313868
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CCCCc1nn(-c2cc(NC(C)=O)ccc2Cl)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1F
Basic Information
| ChEMBL ID | CHEMBL313868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRSWIJZNNYKJTH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
736.2
MW (Da)
7.05
ALogP
8
HBA
2
HBD
132.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 9.82 | 9.82 | 0.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 0.15 | nM | 9.82 | In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... | - |
| Type-1 angiotensin II receptor | IC50 | = | 0.62 | nM | 9.21 | In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... | - |
| Type-2 angiotensin II receptor | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibitory concentration against AT2 receptor from human adrenal tissue... | - |
| Type-1 angiotensin II receptor | IC50 | = | 5.9 | nM | 8.23 | In vitro inhibitory concentration against AT1 receptor from human adrenal tissue... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80595-3 | Type-1 angiotensin II receptor | 2 |
| - | 10.1016/S0960-894X(01)80595-3 | Type-2 angiotensin II receptor | 2 |
| - | 10.1016/S0960-894X(01)80595-3 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine