Compound Detail
CHEMBL302519
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CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCc3ccccc3)cc2)c1C
Basic Information
| ChEMBL ID | CHEMBL302519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICPLZZQJLMKXMZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
6.76
ALogP
8
HBA
2
HBD
132.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.48 | 9.48 | 0.3 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 9.03 | 9.03 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.33 | nM | 9.48 | In vitro binding affinity determined by its ability to displace the specific bin... | - |
| Type-1 angiotensin II receptor | IC50 | = | 0.33 | nM | 9.48 | Inhibition of Angiotensin II receptor, type 1 | 8576904 |
| Type-2 angiotensin II receptor | IC50 | = | 0.94 | nM | 9.03 | In vitro binding affinity determined by its ability to displace the specific bin... | - |
| Type-2 angiotensin II receptor | IC50 | = | 0.94 | nM | 9.03 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81115-X | Rattus norvegicus | 4 |
| - | 10.1016/S0960-894X(01)81115-X | Canis familiaris | 4 |
| - | 10.1016/S0960-894X(01)81115-X | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81115-X | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81115-X | Angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-1 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine