Compound Detail
CHEMBL2017972
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Basic Information
| ChEMBL ID | CHEMBL2017972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKVGJGBIUVYAIV-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
376.9
MW (Da)
1.45
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.75 | 5.75 | 1770.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10928.65 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
| F | 69.0 | % | 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 | = | 34.0 | nM | 7.47 | Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP d... | 24900266 |
| Unchecked | EC50 | = | 110.0 | nM | 6.96 | Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human A2780 cells afte... | 24900266 |
| A2780 | EC50 | = | 1770.0 | nM | 5.75 | Antiproliferative activity against human A2780 cells after 3 days by CellTiter-G... | 24900266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900266 | 10.1021/ml200156t | Rattus norvegicus | 4 |
| 24900266 | 10.1021/ml200156t | Liver microsomes | 2 |
| 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 |
| 24900266 | 10.1021/ml200156t | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine