Compound Detail
CHEMBL4638559
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COc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3n(n2)CCCN3c2ccc(F)c(F)c2)ccn1
Basic Information
| ChEMBL ID | CHEMBL4638559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDOHVGKIOMMAAD-MFKICJERSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.83
ALogP
8
HBA
1
HBD
71.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 16.0 | nM | 7.8 | Modulation of gamma secretase in human H4 cells overexpressing human APP695 harb... | 32551009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551009 | 10.1021/acsmedchemlett.0c00109 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32551009 | 10.1021/acsmedchemlett.0c00109 | Gamma-secretase | 1 |
| 32551009 | 10.1021/acsmedchemlett.0c00109 | No relevant target | 1 |
| 32551009 | 10.1021/acsmedchemlett.0c00109 | ADMET | 1 |
| 32551009 | 10.1021/acsmedchemlett.0c00109 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine