Compound Detail
CHEMBL113300
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O=C(O)[C@@H]1Cc2c(ncn2Cc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL113300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQNQXUSAHIZDLX-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
4.01
ALogP
6
HBA
1
HBD
118.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094112 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | IC50 | = | 610.0 | nM | 6.21 | Binding affinity against Angiotensin II receptor, from rat adrenal gland | 1956044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956044 | 10.1021/jm00115a014 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine