Compound Detail
CHEMBL80370
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CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCCC)cc1.[K+]
Basic Information
| ChEMBL ID | CHEMBL80370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADJDSKWTIYUCDV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL76525 |
| Active Moiety | CHEMBL76525 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
4.76
ALogP
7
HBA
3
HBD
130.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.32 | 9.3067 | 0.5 | 3 |
| Unchecked CHEMBL612545 | IC50 | 9.32 | 7.68 | 0.5 | 2 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.48 | nM | 9.32 | Specific binding inhibition of [125I]AII to Angiotensin II receptor, type 1 in r... | 7608902 |
| Unchecked | IC50 | = | 0.48 | nM | 9.32 | Binding affinity to angiotensin AT1 receptor in rat liver membranes | 21071232 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.5 | nM | 9.3 | Concentration required for 50% inhibition of [125I]- AII binding to rat liver me... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.5 | nM | 9.3 | In vitro binding affinity at Angiotensin II Type 1 receptor in rat liver membran... | - |
| Unchecked | IC50 | = | 920.0 | nM | 6.04 | Concentration required for 50% inhibition of [125I]- AII binding to rabbit uteru... | - |
| Type-2 angiotensin II receptor | IC50 | = | 920.0 | nM | 6.04 | In vitro binding affinity at Angiotensin II Type 2 receptor in rabbit uterus mem... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608902 | 10.1021/jm00013a013 | Angiotensin II receptor (AT-1) type-1 | 3 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 2 |
| - | 10.1016/0960-894X(95)00480-H | Angiotensin II receptor (AT-1) type-1 | 1 |
| - | 10.1016/0960-894X(95)00480-H | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00479-D | Angiotensin II receptor (AT-1) type-1 | 1 |
| - | 10.1016/0960-894X(95)00479-D | Type-2 angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine