Compound Detail
CHEMBL5209048
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3nc(CO)nn3CC(F)(F)F)nc1-2)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5209048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGZRZHHSSNYBSI-JTQLQIEISA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
1.51
ALogP
9
HBA
2
HBD
130.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.41
Ki 1 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 10.21 | 10.21 | 0.1 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 5.0 | % | 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 | Ki | = | 0.062 | nM | 10.21 | Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence... | 36455032 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | EC50 | = | 39.0 | nM | 7.41 | Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reducti... | 36455032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36455032 | 10.1021/acs.jmedchem.2c01422 | ADMET | 3 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | Unchecked | 2 |
| 36455032 | 10.1021/acs.jmedchem.2c01422 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine