Compound Detail
CHEMBL4294600
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Basic Information
| ChEMBL ID | CHEMBL4294600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJGNBNPEPKCHQX-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.19
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Ki 2 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.86 | 7.86 | 13.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.36 | 301.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 5.89 | 5.89 | 1297.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 13.9 | nM | 7.86 | Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to ... | 30359003 |
| Unchecked | IC50 | = | 301.0 | nM | 6.52 | Inhibition of TORC1 in human A2058 cells assessed as decrease in S6 phosphorylat... | 30359003 |
| Unchecked | IC50 | = | 630.0 | nM | 6.2 | Inhibition of TORC2 in human A2058 cells assessed as decrease in PKB/Akt phospho... | 30359003 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 1297.0 | nM | 5.89 | Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domai... | 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 |
| 31244112 | 10.1021/acs.jmedchem.9b00525 | A2058 | 1 |
| 31244112 | 10.1021/acs.jmedchem.9b00525 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine