Compound Detail
CHEMBL3736319
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CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3736319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGPSRLHASDZZFZ-SSEXGKCCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
6.83
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Kd 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.44 | 8.44 | 3.6 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.24 | 7.24 | 57.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | Kd | = | 3.631 | nM | 8.44 | Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips ... | 26397395 |
| Type-1 angiotensin II receptor | IC50 | = | 57.9 | nM | 7.24 | Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 ... | 26397395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26397395 | 10.1016/j.ejmech.2015.09.010 | Type-1 angiotensin II receptor | 2 |
Data from ChEMBL 36 via Core Engine