Compound Detail
CHEMBL43591
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CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)/C(=C/C(=O)O)CCCC2
Basic Information
| ChEMBL ID | CHEMBL43591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJRFIGQFQGLIDT-XDJHFCHBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.54
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.26 | 8.26 | 5.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.26 | 8.26 | 5.5 | 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 | = | 5.45 | nM | 8.26 | Inhibition of binding of [125I]- Sar,Ileu-angiotensin to Angiotensin II receptor... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 5.5 | nM | 8.26 | Inhibitory activity against Angiotensin II receptor, type 1 in rat aortic membra... | 8576904 |
| Unchecked | IC50 | = | 5.5 | nM | 8.26 | Binding affinity to angiotensin AT1 receptor in rat liver membranes | 21071232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80581-3 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)80581-3 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Oryctolagus cuniculus | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine