Compound Detail
CHEMBL4784118
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CNC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4784118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRADPKFMNSELNN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
1.48
ALogP
10
HBA
2
HBD
137.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.63 | 7.63 | 23.6 | 1 |
| SJRH30 CHEMBL1075575 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
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 | = | 23.6 | nM | 7.63 | Inhibition of human PI3Kalpha using PIP2 as substrate in presence of ATP measure... | 33109399 |
| SJRH30 | IC50 | = | 150.0 | nM | 6.82 | 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