Compound Detail
CHEMBL12013
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CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2
Basic Information
| ChEMBL ID | CHEMBL12013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUILESAVAVIDIH-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
6.17
ALogP
7
HBA
1
HBD
107.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 2.0 | nM | 8.7 | Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor in... | - |
| Angiotensin II receptor (AT-1) type-1 | Ki | = | 2.0 | nM | 8.7 | Binding affinity towards Angiotensin II receptor, type 1 in rat aortic smooth mu... | 12643919 |
| Endothelin-1 receptor | IC50 | = | 13.0 | nM | 7.89 | Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in C... | - |
| Endothelin-1 receptor | Ki | = | 13.0 | nM | 7.89 | Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the pre... | 12643919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643919 | 10.1016/s0960-894x(03)00018-0 | Rattus norvegicus | 2 |
| 12643919 | 10.1016/s0960-894x(03)00018-0 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 12643919 | 10.1016/s0960-894x(03)00018-0 | Endothelin-1 receptor | 1 |
| - | 10.1039/C4MD00499J | Type-1 angiotensin II receptor | 1 |
| - | 10.1039/C4MD00499J | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine