Compound Detail
CHEMBL453934
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CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C2=NCCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL453934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQMRFIMBKDRSJE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
6.92
ALogP
6
HBA
1
HBD
60.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 8.54 | 7.54 | 2.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 2.9 | nM | 8.54 | Displacement of radiolabeled angiotensin 2 from angiotensin AT1 receptor in bovi... | 21071232 |
| Type-1 angiotensin II receptor | IC50 | = | 290.0 | nM | 6.54 | Displacement of [125I]Ang2 from AT1 receptor in bovine adrenal cortex | 18976926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18976926 | 10.1016/j.bmc.2008.10.040 | Canis familiaris | 4 |
| 18976926 | 10.1016/j.bmc.2008.10.040 | Type-1 angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine