Compound Detail
CHEMBL12548
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CCCCc1nc(CCCC)n(Cc2ccc(-n3cc([N+](=O)[O-])cc3-c3nn[nH]n3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL12548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZNUCHDVWZRVTL-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.89
ALogP
9
HBA
1
HBD
133.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.32
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 6.7 | 6.7 | 199.5 | 1 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 199.53 | nM | 6.7 | Evaluated for antagonism of angiotensin II induced contraction of rabbit aorta r... | 8421274 |
| Type-1 angiotensin II receptor B | IC50 | = | 480.0 | nM | 6.32 | Activity against high affinity Angiotensin II receptor, type 1 was measured from... | 8421274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8421274 | 10.1021/jm00053a013 | Type-1 angiotensin II receptor B | 1 |
| 8421274 | 10.1021/jm00053a013 | Type-2 angiotensin II receptor | 1 |
| 8421274 | 10.1021/jm00053a013 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine