Compound Detail
CHEMBL1672316
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Basic Information
| ChEMBL ID | CHEMBL1672316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXJGVISTPOEKKX-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.25
ALogP
8
HBA
2
HBD
102.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.51
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.26 | 7.11 | 55.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 6.35 | 6.31 | 450.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 37149.78 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 36750.32 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 1.717 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 55.0 | nM | 7.26 | Inhibition of PI3Kalpha after 15 mins | 24900252 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 110.0 | nM | 6.96 | Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP d... | 24900266 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 310.0 | nM | 6.51 | Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 ce... | 24900252 |
| Unchecked | EC50 | = | 310.0 | nM | 6.51 | Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human A2780 cells afte... | 24900266 |
| A2780 | EC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human A2780 cells | 24900252 |
| A2780 | EC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human A2780 cells after 3 days by CellTiter-G... | 24900266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900252 | 10.1021/ml1001932 | Rattus norvegicus | 5 |
| 24900266 | 10.1021/ml200156t | Rattus norvegicus | 3 |
| 24900252 | 10.1021/ml1001932 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 24900252 | 10.1021/ml1001932 | A2780 | 1 |
| 24900266 | 10.1021/ml200156t | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 24900266 | 10.1021/ml200156t | A2780 | 1 |
| 24900266 | 10.1021/ml200156t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine