Compound Detail
CHEMBL122638
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CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2csc(C)n2)n1Cc1ccc(C(=O)OC)cc1
Basic Information
| ChEMBL ID | CHEMBL122638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCJLKHNHECWWOF-MYYYXRDXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
5.43
ALogP
8
HBA
0
HBD
97.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 1.9 | nM | 8.72 | Antagonist activity at angiotensin 2 type-1 receptor (unknown origin) | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.8 | nM | 8.42 | Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from ... | 7562906 |
| Angiotensin II receptor | IC50 | = | 350.0 | nM | 6.46 | Inhibition of angiotensin II induced contraction in rabbit aortic ring, activity... | 7562906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562906 | 10.1021/jm00019a005 | Monkey | 3 |
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor (AT-1) type-1 | 2 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 2 |
| - | 10.1007/s00044-009-9205-9 | Type-1 angiotensin II receptor | 2 |
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor | 1 |
| 7562906 | 10.1021/jm00019a005 | Rattus norvegicus | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Type-1 angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rhesus monkey | 1 |
Data from ChEMBL 36 via Core Engine