Compound Detail
CHEMBL281200
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NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)C[C@@H]1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL281200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTXSDJOFSVUWCT-FZCXESBVSA-N |
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.16
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.77
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Somatostatin receptor type 4 CHEMBL1853 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Somatostatin receptor type 2 CHEMBL1804 | Ki | 5.51 | 5.51 | 3100.0 | 1 |
| Somatostatin receptor type 3 CHEMBL2028 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Somatostatin receptor type 1 CHEMBL1917 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
| Somatostatin receptor type 5 CHEMBL1792 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Somatostatin receptor CHEMBL2111427 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 180.0 | nM | 6.75 | Binding affinity towards Tachykinin receptor 1 | 8691440 |
| Somatostatin receptor type 4 | Ki | = | 1700.0 | nM | 5.77 | Binding affinity for human receptor subtype hSSTR4. | 9554871 |
| Beta-2 adrenergic receptor | IC50 | = | 3000.0 | nM | 5.52 | Binding affinity towards cloned human Beta-2 adrenergic receptor | 8691440 |
| Somatostatin receptor type 2 | Ki | = | 3100.0 | nM | 5.51 | Binding affinity for human receptor subtype hSSTR2 | 9554871 |
| Somatostatin receptor type 3 | Ki | = | 3300.0 | nM | 5.48 | Binding affinity for human receptor subtype hSSTR3. | 9554871 |
| Somatostatin receptor type 1 | Ki | = | 4100.0 | nM | 5.39 | Binding affinity for human receptor subtype hSSTR1 | 9554871 |
| Somatostatin receptor type 5 | Ki | = | 5100.0 | nM | 5.29 | Binding affinity for human receptor subtype hSSTR5. | 9554871 |
| Somatostatin receptor | IC50 | = | 8400.0 | nM | 5.08 | Binding affinity was measured for SRIF receptor on AtT-20 mouse pituitary cells | 9554871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691440 | 10.1021/jm960281e | Beta-2 adrenergic receptor | 1 |
| 8691440 | 10.1021/jm960281e | Substance-P receptor | 1 |
| 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