Compound Detail
CHEMBL90411
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O=C1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)N(c2ccccc2)C(=O)C12CCCC2
Basic Information
| ChEMBL ID | CHEMBL90411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VREPSRKNLONPTF-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.38
ALogP
5
HBA
1
HBD
95.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | Ki | 6.8 | 6.8 | 158.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | IC50 | = | 89.0 | nM | 7.05 | In vitro antagonist activity, Inhibition of angiotensin II (50 nM) mediated incr... | 10893306 |
| Type-1 angiotensin II receptor | Ki | = | 158.0 | nM | 6.8 | Binding affinity against AT1 in human hepatoma cell line, PLC-PRF-5 | 10893306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893306 | 10.1021/jm9904147 | Type-1 angiotensin II receptor | 1 |
| 10893306 | 10.1021/jm9904147 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine