Compound Detail
CHEMBL453938
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NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL453938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXELZZLOHMGXQA-AEHHTFQMSA-N |
| Parent Compound | CHEMBL374833 |
| Active Moiety | CHEMBL374833 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
5.57
ALogP
4
HBA
4
HBD
120.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 5 CHEMBL1792 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Somatostatin receptor type 4 CHEMBL1853 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
| Somatostatin receptor type 1 CHEMBL1917 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Somatostatin receptor type 2 CHEMBL1804 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 6.16 | 6.16 | 694.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 5 | IC50 | = | 8.0 | nM | 8.1 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 4 | IC50 | = | 73.0 | nM | 7.14 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 1 | IC50 | = | 89.0 | nM | 7.05 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 2 | IC50 | = | 103.0 | nM | 6.99 | Displacement of [125I]-[Leu8, DTrp22, Tyr25]-somatostatin-28 from human recombin... | 19067538 |
| Somatostatin receptor type 3 | IC50 | = | 694.0 | nM | 6.16 | 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