Compound Detail
CHEMBL289472
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CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL289472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDPHUUTUDFDLBT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
6.76
ALogP
8
HBA
1
HBD
109.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Angiotensinogen CHEMBL5291508 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 53.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-2 angiotensin II receptor | IC50 | = | 0.06 | nM | 10.22 | Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane | - |
| Angiotensinogen | IC50 | = | 0.22 | nM | 9.66 | Binding affinity to AT2 in rat brain | 29656203 |
| Type-1 angiotensin II receptor | IC50 | = | 200.0 | nM | 6.7 | Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbi... | - |
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 | Rattus norvegicus | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | ADMET | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | No relevant target | 1 |
| - | 10.1016/S0960-894X(01)80517-5 | Unchecked | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
| 29656203 | 10.1016/j.ejmech.2018.03.076 | Angiotensinogen | 1 |
Data from ChEMBL 36 via Core Engine