Compound Detail
CHEMBL99112
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CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL99112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVNRZBWFPQTUCB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
715.9
MW (Da)
7.38
ALogP
9
HBA
1
HBD
140.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 9.0 | 9.0 | 1.0 | 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 | = | 0.4 | nM | 9.4 | Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 1) re... | 7636854 |
| Type-2 angiotensin II receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of [125I]-[Sar1,Ile8]Ang II binding at rat angiotensin II (type 2) re... | 7636854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7636854 | 10.1021/jm00015a016 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 7636854 | 10.1021/jm00015a016 | Type-2 angiotensin II receptor | 1 |
| 7636854 | 10.1021/jm00015a016 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine