Compound Detail
CHEMBL4574759
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Basic Information
| ChEMBL ID | CHEMBL4574759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGLUOINQAVYTEU-YMAMQOFZSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
1.25
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.88
Ki 2 meas. best 7.51
Kd 1 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Kd | 8.46 | 8.46 | 3.5 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 6.88 | 6.88 | 132.0 | 1 |
| mTORC2 CHEMBL4523999 | IC50 | 6.82 | 6.82 | 152.0 | 1 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | Ki | 5.96 | 5.96 | 1108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Kd | = | 3.5 | nM | 8.46 | Binding affinity to wild-type human partial length mTOR (L1382 to W2549 residues... | 31465220 |
| Serine/threonine-protein kinase mTOR | Ki | = | 31.0 | nM | 7.51 | Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... | 31465220 |
| mTORC1 | IC50 | = | 132.0 | nM | 6.88 | Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal pro... | 31465220 |
| mTORC2 | IC50 | = | 152.0 | nM | 6.82 | Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphory... | 31465220 |
| PI3-kinase p110-alpha/p85-alpha | Ki | = | 1108.0 | nM | 5.96 | Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h... | 31465220 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31465220 | 10.1021/acs.jmedchem.9b00972 | Serine/threonine-protein kinase mTOR | 2 |
| 31465220 | 10.1021/acs.jmedchem.9b00972 | mTORC2 | 1 |
| 31465220 | 10.1021/acs.jmedchem.9b00972 | mTORC1 | 1 |
| 31465220 | 10.1021/acs.jmedchem.9b00972 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31465220 | 10.1021/acs.jmedchem.9b00972 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine