Compound Detail
CHEMBL2387083
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Basic Information
| ChEMBL ID | CHEMBL2387083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSGDNSSAEHNEAS-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.95
ALogP
9
HBA
1
HBD
95.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.35
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.86 | 6.86 | 138.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 122071.59 | ng.hr.mL-1 | Mus musculus |
| CL | 83.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 68.1 | mL.min-1.kg-1 | Mus musculus |
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 | Ki | = | 0.4 | nM | 9.4 | Inhibition of PI3Kalpha (unknown origin) assessed as 3,4,5-inositoltriphosphate ... | 23662903 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 4.5 | nM | 8.35 | Inhibition of PI3Kalpha in human MCF7-neo/Her2 cells assessed as reduction of AK... | 23662903 |
| NON-PROTEIN TARGET | IC50 | = | 138.0 | nM | 6.86 | Cytotoxicity against human MCF7-neo/Her2 cells after 3 to 4 days by CellTitre-Gl... | 23662903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23662903 | 10.1021/jm4003632 | Mus musculus | 4 |
| 23662903 | 10.1021/jm4003632 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 23662903 | 10.1021/jm4003632 | Plasma | 1 |
| 23662903 | 10.1021/jm4003632 | No relevant target | 1 |
| 23662903 | 10.1021/jm4003632 | Liver | 1 |
| 23662903 | 10.1021/jm4003632 | NON-PROTEIN TARGET | 1 |
| 23662903 | 10.1021/jm4003632 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine