Compound Detail
CHEMBL45195
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCc1nc2ccn(Cc3ccccc3C(=O)OCC)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL45195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEDHRMXNXHQPIV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
5.66
ALogP
9
HBA
1
HBD
120.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Angiotensin II induced contractions in rabbit aortic rings | 8201597 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.4 | nM | 8.47 | Binding affinity against AT1 receptor of rat adrenal cortical membranes | 8201597 |
| Type-1 angiotensin II receptor B | IC50 | = | 5.3 | nM | 8.28 | Binding affinity against AT1 receptor in the presence of 0.01% BSA | 8201597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8201597 | 10.1021/jm00037a014 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8201597 | 10.1021/jm00037a014 | Angiotensin II receptor | 1 |
| 8201597 | 10.1021/jm00037a014 | Type-1 angiotensin II receptor B | 1 |
| 8201597 | 10.1021/jm00037a014 | Unchecked | 1 |
| - | 10.6019/CHEMBL5441142 | Schistosoma mansoni | 1 |
Data from ChEMBL 36 via Core Engine