Compound Detail
CHEMBL2325703
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Basic Information
| ChEMBL ID | CHEMBL2325703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYPBASYBSGLAOL-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.52 | 7.535 | 3.0 | 2 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.72 | 6.145 | 190.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 304.38 | ng.hr.mL-1 | Rattus norvegicus |
| Fu | 0.2 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transf... | 23394205 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 190.0 | nM | 6.72 | Inhibition of recombinant mTOR (unknown origin) | 23394205 |
| Serine/threonine-protein kinase ATR | IC50 | = | 280.0 | nM | 6.55 | Inhibition of ATR-mediated CHK1 phosphorylation at serine 345 in human HT29 cell... | 23394205 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of PI3Kalpha (unknown origin) | 23394205 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of mTOR-mediated AKT phosphorylation at serine 473 in human MDA-MB-46... | 23394205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23394205 | 10.1021/jm301859s | No relevant target | 2 |
| 23394205 | 10.1021/jm301859s | Serine/threonine-protein kinase mTOR | 2 |
| 23394205 | 10.1021/jm301859s | Serine/threonine-protein kinase ATR | 2 |
| 23394205 | 10.1021/jm301859s | Plasma | 1 |
| 23394205 | 10.1021/jm301859s | Rattus norvegicus | 1 |
| 23394205 | 10.1021/jm301859s | Hepatocyte | 1 |
| 23394205 | 10.1021/jm301859s | Caco-2 | 1 |
| 23394205 | 10.1021/jm301859s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23394205 | 10.1021/jm301859s | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine