Compound Detail
CHEMBL249113
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COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN[C@@H]1C2
Basic Information
| ChEMBL ID | CHEMBL249113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPCUNZOZHIFUCM-DNVFCKCGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
2.65
ALogP
6
HBA
1
HBD
88.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 1 CHEMBL4652 | Kd | 8.92 | 8.92 | 1.2 | 1 |
| Somatostatin receptor type 2 CHEMBL2978 | Kd | 4.99 | 4.99 | 10232.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 1 | Kd | = | 1.202 | nM | 8.92 | Displacement of [125I]SRIF14 from sst1 receptor in rat brain cortex membrane | 17507221 |
| Somatostatin receptor type 2 | Kd | = | 10232.93 | nM | 4.99 | Displacement of [125I]SRIF14 from sst2 receptor in rat brain cortex membrane | 17507221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17507221 | 10.1016/j.bmcl.2007.04.086 | Somatostatin receptor type 2 | 2 |
| 17507221 | 10.1016/j.bmcl.2007.04.086 | Somatostatin receptor type 1 | 2 |
| 17507221 | 10.1016/j.bmcl.2007.04.086 | Somatostatin receptor type 3 | 1 |
| 17507221 | 10.1016/j.bmcl.2007.04.086 | Somatostatin receptor type 4 | 1 |
| 17507221 | 10.1016/j.bmcl.2007.04.086 | Somatostatin receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine