Compound Detail
CHEMBL3323074
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CCOC(=O)c1ccnc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1
Basic Information
| ChEMBL ID | CHEMBL3323074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUEDXKOJFFAPRP-DICHSLLOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.18
ALogP
7
HBA
3
HBD
113.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 3 CHEMBL2238 | IC50 | 9.44 | 9.415 | 0.4 | 2 |
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 9.19 | 9.15 | 0.6 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 3 | IC50 | = | 0.36 | nM | 9.44 | Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 0.41 | nM | 9.39 | Displacement of [125I]SS-14 from mouse SSTR3 expressed in CHO cells by TopCount ... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 0.64 | nM | 9.19 | Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount ... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 0.78 | nM | 9.11 | Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level... | 25050159 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of human ERG by MK-499 displacement binding analysis | 25050159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 3 | 6 |
| 25050159 | 10.1021/ml500028c | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine