Compound Detail
CHEMBL42287
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CCCCc1nc2ccn(Cc3ccc(Cl)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL42287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKEZJPJXBCCERR-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.1
MW (Da)
6.14
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 5.6 | nM | 8.25 | Binding affinity against AT1 receptor of rat adrenal cortical membranes | 8201597 |
| Angiotensin II receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Angiotensin II induced contractions in rabbit aortic rings | 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 |
| - | 10.1007/s00044-012-0040-z | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine