Compound Detail
CHEMBL3751986
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CCCc1nc2c(C)cc(C(=O)NCCN3CCN(C)CC3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nnn[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3751986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWIKVWDNLUERHL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
3.76
ALogP
9
HBA
3
HBD
137.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 7.27 | 7.27 | 53.5 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 53.5 | nM | 7.27 | Displacement of 125I-labelled Sar1-Ile8-angiotensin-2 from human AT1 receptor | - |
| Endothelin-1 receptor | IC50 | = | 9100.0 | nM | 5.04 | Displacement of 125I-labelled endothelin-1 from human ETA receptor expressed in ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00169B | Endothelin-1 receptor | 1 |
| - | 10.1039/C5MD00169B | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine