Compound Detail
CHEMBL461988
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CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL461988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZZXZQHWEXYLEZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
4.77
ALogP
5
HBA
0
HBD
69.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 1 CHEMBL4652 | Kd | 9.15 | 9.15 | 0.7 | 1 |
| Somatostatin receptor type 1 CHEMBL1917 | Kd | 8.12 | 8.12 | 7.6 | 1 |
| Somatostatin receptor type 3 CHEMBL2028 | Kd | 5.98 | 5.98 | 1047.1 | 1 |
| Somatostatin receptor type 2 CHEMBL2978 | Kd | 5.16 | 5.16 | 6918.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 1 | Kd | = | 0.7079 | nM | 9.15 | Binding affinity to rat sst1 receptor | 19208473 |
| Somatostatin receptor type 1 | Kd | = | 7.586 | nM | 8.12 | Binding affinity to human SST1 receptor | 20137944 |
| Somatostatin receptor type 3 | Kd | = | 1047.13 | nM | 5.98 | Binding affinity to human SST3 receptor | 20137944 |
| Somatostatin receptor type 2 | Kd | = | 6918.31 | nM | 5.16 | Binding affinity to rat sst2 receptor | 19208473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19208473 | 10.1016/j.bmcl.2009.01.072 | Somatostatin receptor type 1 | 1 |
| 19208473 | 10.1016/j.bmcl.2009.01.072 | Somatostatin receptor type 2 | 1 |
| 19208473 | 10.1016/j.bmcl.2009.01.072 | Unchecked | 1 |
| 20137944 | 10.1016/j.bmcl.2010.01.063 | Somatostatin receptor type 1 | 1 |
| 20137944 | 10.1016/j.bmcl.2010.01.063 | Somatostatin receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine