Compound Detail
CHEMBL125231
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CCCCc1nn(-c2cc(NC(=O)CC)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC(C)(C)C)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL125231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKJPLGJFGCDALG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
747.1
MW (Da)
7.07
ALogP
9
HBA
2
HBD
141.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.6 | 9.6 | 0.2 | 3 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 8.85 | 8.765 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.21 | nM | 9.68 | In vitro inhibitory activity against angiotensin II type 1 receptor in rat adren... | 7562905 |
| Type-1 angiotensin II receptor | IC50 | = | 0.25 | nM | 9.6 | In vitro inhibitory activity against Angiotensin II receptor, type 1 in rabbit a... | 7562905 |
| Type-1 angiotensin II receptor | IC50 | = | 0.25 | nM | 9.6 | Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor | - |
| Type-1 angiotensin II receptor | IC50 | = | 0.25 | nM | 9.6 | Antagonist activity at Oryctolagus cuniculus (rabbit) aortic AT1 receptor | - |
| Type-2 angiotensin II receptor | IC50 | = | 1.4 | nM | 8.85 | In vitro inhibitory activity against Angiotensin II receptor, type 2 in rat midb... | 7562905 |
| Type-2 angiotensin II receptor | IC50 | = | 2.1 | nM | 8.68 | In vitro inhibitory activity against angiotensin II type 2 receptor in rat adren... | 7562905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562905 | 10.1021/jm00019a004 | Type-2 angiotensin II receptor | 2 |
| 7562905 | 10.1021/jm00019a004 | Angiotensin II receptor | 2 |
| - | 10.1007/s00044-011-9815-x | Type-1 angiotensin II receptor | 2 |
| 7562905 | 10.1021/jm00019a004 | Type-1 angiotensin II receptor | 1 |
| 7562905 | 10.1021/jm00019a004 | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine