Compound Detail
CHEMBL4783228
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CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4783228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJCORAKOKHFQME-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.7
MW (Da)
3.51
ALogP
10
HBA
2
HBD
137.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 3-kinase regulatory subunit alpha CHEMBL2506 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.75 | 7.75 | 17.7 | 1 |
| SJRH30 CHEMBL1075575 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 3-kinase regulatory subunit alpha | IC50 | = | 9.3 | nM | 8.03 | Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected... | - |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 17.7 | nM | 7.75 | Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measure... | 33109399 |
| SJRH30 | IC50 | = | 180.0 | nM | 6.75 | Antiproliferative activity against human Rh30 cells assessed as reduction in cel... | 33109399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33109399 | 10.1016/j.ejmech.2020.112913 | SJRH30 | 1 |
| 33109399 | 10.1016/j.ejmech.2020.112913 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine