Compound Detail
CHEMBL29102
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CO[C@@H]1O[C@H](COCCCCCN)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL29102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFZZYNSWDWCNIN-IZDBAANZSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
5.26
ALogP
7
HBA
1
HBD
81.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.7
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 4 CHEMBL1853 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Somatostatin receptor type 1 CHEMBL1917 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Somatostatin receptor type 5 CHEMBL1792 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Somatostatin receptor type 3 CHEMBL2028 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Somatostatin receptor CHEMBL2111427 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 4 | Ki | = | 2000.0 | nM | 5.7 | Binding affinity for human receptor subtype hSSTR4. | 9554871 |
| Somatostatin receptor type 1 | Ki | = | 2400.0 | nM | 5.62 | Binding affinity for human receptor subtype hSSTR1 | 9554871 |
| Somatostatin receptor type 3 | Ki | = | 3000.0 | nM | 5.52 | Binding affinity for human receptor subtype hSSTR3. | 9554871 |
| Somatostatin receptor type 5 | Ki | = | 3000.0 | nM | 5.52 | Binding affinity for human receptor subtype hSSTR5. | 9554871 |
| Somatostatin receptor type 2 | Ki | = | 4600.0 | nM | 5.34 | Binding affinity for human receptor subtype hSSTR2 | 9554871 |
| Somatostatin receptor | IC50 | = | 5900.0 | nM | 5.23 | Binding affinity was measured for SRIF receptor on AtT-20 mouse pituitary cells | 9554871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor | 1 |
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor type 1 | 1 |
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor type 2 | 1 |
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor type 3 | 1 |
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor type 4 | 1 |
| 9554871 | 10.1021/jm9800346 | Somatostatin receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine