Compound Detail
CHEMBL4527331
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O=S1(=O)CCc2nc(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2C1
Basic Information
| ChEMBL ID | CHEMBL4527331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRCNJEZKPYXHPK-XMMPIXPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.5
MW (Da)
4.59
ALogP
8
HBA
0
HBD
88.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.08 | 5.08 | 8380.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.72 | 4.72 | 19060.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.62 | 4.62 | 23840.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.51 | 4.51 | 30670.0 | 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 | = | 8380.0 | nM | 5.08 | Inhibition of PI3Kalpha (unknown origin) | 30582807 |
| PC-3 | IC50 | = | 19060.0 | nM | 4.72 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 38389871 |
| A549 | IC50 | = | 23840.0 | nM | 4.62 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 38389871 |
| MCF7 | IC50 | = | 30670.0 | nM | 4.51 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38389871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30582807 | 10.1021/acs.jmedchem.8b01492 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38389871 | 10.1039/d3md00693j | A549 | 1 |
| 38389871 | 10.1039/d3md00693j | PC-3 | 1 |
| 38389871 | 10.1039/d3md00693j | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine