Compound Detail
CHEMBL4793756
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Basic Information
| ChEMBL ID | CHEMBL4793756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDVMOVOEROCRIO-GOSISDBHSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.38
ALogP
8
HBA
2
HBD
89.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Ki 1 meas. best 4.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.08 | 4.08 | 82500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 32.0 | nM | 7.5 | Modulation of gamma secretase (unknown origin) assessed as inhibition of amyloid... | 32890687 |
| Cytochrome P450 3A4 | Ki | = | 82500.0 | nM | 4.08 | Time-dependent inhibition of CYP3A4 in human liver microsomes assessed as inhibi... | 32890687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32890687 | 10.1016/j.bmcl.2020.127530 | Unchecked | 4 |
| 32890687 | 10.1016/j.bmcl.2020.127530 | ADMET | 3 |
| 32890687 | 10.1016/j.bmcl.2020.127530 | Cytochrome P450 3A4 | 2 |
| 32890687 | 10.1016/j.bmcl.2020.127530 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine