Compound Detail
CHEMBL541133
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Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn23)cs1.Cl
Basic Information
| ChEMBL ID | CHEMBL541133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGSLMMWRXDECKJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1190582 |
| Active Moiety | CHEMBL1190582 |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.9
MW (Da)
4.16
ALogP
8
HBA
0
HBD
107.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2498 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta CHEMBL5554 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.6 | hr | 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 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of GST-tagged bovine PI3K p110-alpha by SPA | 17049248 |
| Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Glu-tagged PI3K C2-beta by SPA | 17049248 |
| A549 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human A375 cells after 46 hrs | 17049248 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 170.0 | nM | 6.77 | Inhibition of GST-tagged human PI3K p110-beta by SPA | 17049248 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human HeLa cells after 46 hrs | 17049248 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 230.0 | nM | 6.64 | Inhibition of His-tagged PI3K p110gamma by SPA | 17049248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17049248 | 10.1016/j.bmc.2006.09.047 | Unchecked | 3 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | HeLa | 2 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | A549 | 1 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta | 1 |
| 17049248 | 10.1016/j.bmc.2006.09.047 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine