Compound Detail
CHEMBL42101
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CCCCc1nc2ccn(CC(=O)N(c3ccccc3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL42101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHLCMOUGUBJVCV-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
6.80
ALogP
8
HBA
1
HBD
114.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.24 | 8.24 | 5.7 | 2 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | Ki | 6.52 | 6.52 | 300.0 | 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 | = | 5.7 | nM | 8.24 | Binding affinity against AT1 receptor of rat adrenal cortical membranes | 8201597 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 5.7 | nM | 8.24 | Inhibitory activity against Angiotensin II receptor, type 1 | 8576904 |
| Angiotensin II receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Angiotensin II induced contractions in rabbit aortic rings | 8201597 |
| Type-2 angiotensin II receptor | IC50 | = | 300.0 | nM | 6.52 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
| Type-2 angiotensin II receptor | Ki | = | 300.0 | nM | 6.52 | Binding affinity against angiotensin II receptor type 2 (AT2) of rat adrenal med... | 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-2 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine