Compound Detail
CHEMBL309602
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CCCCc1nc(SC)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC)cc1
Basic Information
| ChEMBL ID | CHEMBL309602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKXMCNVPWONZDT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.37
ALogP
7
HBA
3
HBD
130.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.7 | 9.7 | 0.2 | 2 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 5.72 | 5.72 | 1900.0 | 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 | = | 0.2 | nM | 9.7 | Specific binding inhibition of [125I]AII to Angiotensin II receptor, type 1 in r... | 7608902 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.2 | nM | 9.7 | In vitro displacement of [125I]angiotensin II from rat liver (Angiotensin 1 rece... | - |
| Angiotensin II receptor | IC50 | = | 1900.0 | nM | 5.72 | In vitro displacement of [125I]angiotensin II from angiotensin 2 receptor on rab... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7608902 | 10.1021/jm00013a013 | Angiotensin II receptor (AT-1) type-1 | 3 |
| - | 10.1016/0960-894X(95)00478-C | Angiotensin II receptor | 3 |
| - | 10.1016/0960-894X(95)00478-C | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine