Compound Detail
CHEMBL3735236
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CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL3735236 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYBOXDRWQNSUGF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
683.9
MW (Da)
5.40
ALogP
9
HBA
2
HBD
125.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 47.0 | nM | 7.33 | Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor in... | - |
| Endothelin-1 receptor | IC50 | = | 1800.0 | nM | 5.75 | Displacement of 125I-labeled endothelin 1 from human ETA receptor expressed in C... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00499J | Type-1 angiotensin II receptor | 1 |
| - | 10.1039/C4MD00499J | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine