Compound Detail
CHEMBL312990
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CCCc1nc(SC)c(C(=O)C[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL312990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJLIJLMDIBBPJV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
707.0
MW (Da)
6.83
ALogP
8
HBA
2
HBD
133.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 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 | = | 0.3 | nM | 9.52 | Concentration required for 50% inhibition of [125I]- AII binding to rat liver me... | - |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Concentration required for 50% inhibition of [125I]- AII binding to rabbit uteru... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00480-H | 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 |
Data from ChEMBL 36 via Core Engine