Compound Detail
CHEMBL2058860
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CCCc1nc2c(C)cc(C(=O)NCC(C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL2058860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SESMVBDEQODYAX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
6.73
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Kd 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 9.05 | 8.415 | 0.9 | 2 |
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.77 | 8.64 | 1.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.9 | nM | 9.05 | Displacement of [125I]Sar1Ile8-Ang2 from angiotensin AT1 receptor after 180 mins... | 22727371 |
| Type-1 angiotensin II receptor | Kd | = | 1.698 | nM | 8.77 | Antagonist activity at AT1 receptor in Japanese white rabbit thoracic aorta asse... | 22727371 |
| Type-1 angiotensin II receptor | Kd | = | 3.09 | nM | 8.51 | Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips ... | 26397395 |
| Type-1 angiotensin II receptor | IC50 | = | 16.7 | nM | 7.78 | Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 ... | 26397395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727371 | 10.1016/j.bmc.2012.05.056 | Type-1 angiotensin II receptor | 3 |
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Type-1 angiotensin II receptor | 2 |
| 22727371 | 10.1016/j.bmc.2012.05.056 | Rattus norvegicus | 1 |
| 22727371 | 10.1016/j.bmc.2012.05.056 | Photobacterium phosphoreum | 1 |
Data from ChEMBL 36 via Core Engine