Compound Detail
CHEMBL509513
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NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL509513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUFOINAHHJZEII-YJSKTQEYSA-N |
| Parent Compound | CHEMBL1187568 |
| Active Moiety | CHEMBL1187568 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
685.9
MW (Da)
2.95
ALogP
6
HBA
4
HBD
160.9
PSA (Ų)
0.18
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 5 CHEMBL1792 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Somatostatin receptor type 2 CHEMBL1804 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Somatostatin receptor type 4 CHEMBL1853 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Somatostatin receptor type 1 CHEMBL1917 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 5 | IC50 | = | 3.5 | nM | 8.46 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 2 | IC50 | = | 4.2 | nM | 8.38 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 4 | IC50 | = | 59.0 | nM | 7.23 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 3 | IC50 | = | 260.0 | nM | 6.58 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 1 | IC50 | = | 372.0 | nM | 6.43 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19067538 | 10.1021/jm801205x | Somatostatin receptor type 1 | 1 |
| 19067538 | 10.1021/jm801205x | Somatostatin receptor type 2 | 1 |
| 19067538 | 10.1021/jm801205x | Somatostatin receptor type 3 | 1 |
| 19067538 | 10.1021/jm801205x | Somatostatin receptor type 4 | 1 |
| 19067538 | 10.1021/jm801205x | Somatostatin receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine