Compound Detail
CHEMBL4288210
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Nc1cc(C(F)F)c(-c2nc(N3C[C@H]4C[C@@H]3CO4)nc(N3C[C@H]4C[C@@H]3CO4)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4288210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQZZAZDYXDOJJI-DDHJBXDOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
1.41
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.9
Ki 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 6.51 | 6.51 | 308.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 5.33 | 5.33 | 4632.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.825 | 12572.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 308.0 | nM | 6.51 | Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ... | 30359003 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 4632.0 | nM | 5.33 | Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai... | 30359003 |
| Unchecked | IC50 | = | 12572.0 | nM | 4.9 | Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat... | 30359003 |
| Unchecked | IC50 | = | 17685.0 | nM | 4.75 | Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho... | 30359003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30359003 | 10.1021/acs.jmedchem.8b01262 | Unchecked | 3 |
| 30359003 | 10.1021/acs.jmedchem.8b01262 | Serine/threonine-protein kinase mTOR | 1 |
| 30359003 | 10.1021/acs.jmedchem.8b01262 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine