Compound Detail
CHEMBL2058864
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CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL2058864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEUPDMDPHSCKBD-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
6.18
ALogP
8
HBA
2
HBD
119.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.43
Kd 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | Kd | = | 1.82 | nM | 8.74 | Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta asse... | 22727371 |
| Type-1 angiotensin II receptor | IC50 | = | 3.7 | nM | 8.43 | Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins... | 22727371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727371 | 10.1016/j.bmc.2012.05.056 | Type-1 angiotensin II receptor | 2 |
| 22727371 | 10.1016/j.bmc.2012.05.056 | Photobacterium phosphoreum | 1 |
Data from ChEMBL 36 via Core Engine