Compound Detail
CHEMBL2069513
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CNC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
Basic Information
| ChEMBL ID | CHEMBL2069513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHIMQCYKHSICAY-LETIRJCYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
4.54
ALogP
3
HBA
4
HBD
88.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 7.46 | 7.105 | 35.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 3 | IC50 | = | 35.0 | nM | 7.46 | Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells afte... | 24900466 |
| Somatostatin receptor type 3 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at human SST3 receptor expressed in CHO cells assessed as in... | 24900466 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 240.0 | nM | 6.62 | Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 min... | 24900466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900466 | 10.1021/ml200272z | Somatostatin receptor type 3 | 2 |
| 24900466 | 10.1021/ml200272z | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine