Compound Detail
CHEMBL108981
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CCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL108981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLKGBLIWUFMXLD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
627.8
MW (Da)
7.04
ALogP
8
HBA
1
HBD
118.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.31 | 8.31 | 4.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 0.6 | nM | 9.22 | Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane | - |
| Type-2 angiotensin II receptor | IC50 | = | 0.6 | nM | 9.22 | Binding affinity against Angiotensin II receptor type 2 from rat mid brain using... | 8230109 |
| Type-1 angiotensin II receptor | IC50 | = | 4.9 | nM | 8.31 | Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbi... | - |
| Type-1 angiotensin II receptor | IC50 | = | 4.9 | nM | 8.31 | Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-... | 8230109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80517-5 | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | Unchecked | 1 |
| 8230109 | 10.1021/jm00073a024 | Type-1 angiotensin II receptor | 1 |
| 8230109 | 10.1021/jm00073a024 | Type-2 angiotensin II receptor | 1 |
| 8230109 | 10.1021/jm00073a024 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine