Compound Detail
CHEMBL313691
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CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL313691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCYVRUILLJGBJG-KOJLWRFKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
832.0
MW (Da)
3.30
ALogP
15
HBA
5
HBD
233.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 7.0 | 7.0 | 100.0 | 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 | = | 3.7 | nM | 8.43 | In vitro binding affinity determined against angiotensin II AT1 receptor in rat ... | - |
| Type-2 angiotensin II receptor | IC50 | = | 100.0 | nM | 7.0 | In vitro binding affinity determined against angiotensin II AT2 receptor in rat ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7914927 | 10.1021/jm00043a005 | A549 | 1 |
| 7914927 | 10.1021/jm00043a005 | HT-29 | 1 |
| 7914927 | 10.1021/jm00043a005 | B16-F10 | 1 |
| 7914927 | 10.1021/jm00043a005 | P388 | 1 |
| 7914927 | 10.1021/jm00043a005 | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00477-B | Angiotensin II receptor (AT-1) type-1 | 1 |
| - | 10.1016/0960-894X(95)00477-B | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/0960-894X(95)00477-B | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine