Compound Detail
CHEMBL96314
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CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL96314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTNFBPMJUNSHFU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
729.2
MW (Da)
7.97
ALogP
7
HBA
1
HBD
103.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 8.96 | 8.71 | 1.1 | 2 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 1.1 | nM | 8.96 | Inhibitory concentration against AT2 receptor from rat adrenal tissues. | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 1.5 | nM | 8.82 | Inhibitory concentration against AT1 receptor from rat adrenal tissues. | - |
| Type-2 angiotensin II receptor | IC50 | = | 3.5 | nM | 8.46 | In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2... | - |
| Type-1 angiotensin II receptor | IC50 | = | 3.9 | nM | 8.41 | In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1... | - |
| Type-1 angiotensin II receptor | IC50 | = | 110.0 | nM | 6.96 | In vitro inhibitory concentration against AT1 receptor from human adrenal tissue... | - |
| Type-2 angiotensin II receptor | IC50 | = | 140.0 | nM | 6.85 | In vitro inhibitory concentration against AT2 receptor from human adrenal tissue... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80595-3 | Type-2 angiotensin II receptor | 3 |
| - | 10.1016/S0960-894X(01)80595-3 | Type-1 angiotensin II receptor | 2 |
| - | 10.1016/S0960-894X(01)80595-3 | Unchecked | 2 |
| - | 10.1016/S0960-894X(01)80595-3 | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine