Compound Detail
CHEMBL2017971
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Basic Information
| ChEMBL ID | CHEMBL2017971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUQFEMGACGWUFQ-UHFFFAOYSA-N |
4
Targets
4
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
0.19
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
IC50 1 meas. best 7.74
Ki 1 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.74 | 7.74 | 18.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389 | Ki | 6.15 | 6.15 | 710.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 6.03 | 6.03 | 930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
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 | = | 18.4 | nM | 7.74 | Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP d... | 24900266 |
| Unchecked | EC50 | = | 100.0 | nM | 7.0 | Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human A2780 cells afte... | 24900266 |
| Mitogen-activated protein kinase kinase kinase 12 | Ki | = | 710.0 | nM | 6.15 | Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino... | - |
| A2780 | EC50 | = | 930.0 | nM | 6.03 | Antiproliferative activity against human A2780 cells after 3 days by CellTiter-G... | 24900266 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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