Compound Detail
CHEMBL4538004
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Basic Information
| ChEMBL ID | CHEMBL4538004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYFXUNWLLFSAGS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
327.3
MW (Da)
2.52
ALogP
8
HBA
2
HBD
121.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Ki 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| mTORC2 CHEMBL4523999 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | Ki | = | 13.0 | nM | 7.89 | Inhibition of human recombinant GST-tagged mTOR catalytic domain (1360 to 2549 r... | 31749911 |
| mTORC1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of mTORC1 in human A431 cells assessed as S6RP phosphorylation incuba... | 31749911 |
| mTORC2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of mTORC2 in human A431 cells assessed as AKT phosphorylation at S473... | 31749911 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 2600.0 | nM | 5.58 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... | 31749911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31749911 | 10.1021/acsmedchemlett.9b00401 | No relevant target | 2 |
| 31749911 | 10.1021/acsmedchemlett.9b00401 | ADMET | 2 |
| 31749911 | 10.1021/acsmedchemlett.9b00401 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 31749911 | 10.1021/acsmedchemlett.9b00401 | mTORC2 | 1 |
| 31749911 | 10.1021/acsmedchemlett.9b00401 | mTORC1 | 1 |
| 31749911 | 10.1021/acsmedchemlett.9b00401 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine