Compound Detail
CHEMBL5438780
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COc1cc(COC(=O)n2ncc3cc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cnc32)c([N+](=O)[O-])cc1OC
Basic Information
| ChEMBL ID | CHEMBL5438780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNACGENUHFPUCA-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
625.0
MW (Da)
5.06
ALogP
12
HBA
1
HBD
177.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.06 | 5.06 | 8800.0 | 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 delta isoform | IC50 | = | 14.0 | nM | 7.85 | Inhibition of PI3Kdelta (unknown origin) | 37634762 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 43.0 | nM | 7.37 | Inhibition of PI3Kalpha (unknown origin) | 37634762 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 83.0 | nM | 7.08 | Inhibition of PI3Kbeta (unknown origin) | 37634762 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 84.0 | nM | 7.08 | Inhibition of PI3Kgamma (unknown origin) | 37634762 |
| B16 | IC50 | = | 8800.0 | nM | 5.06 | Antiproliferative activity against mouse B16 cells assessed as reduction in cell... | 37634762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37634762 | 10.1016/j.bmcl.2023.129459 | B16 | 18 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Phosphatidylinositol 3-kinase | 6 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Unchecked | 2 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | No relevant target | 2 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 37634762 | 10.1016/j.bmcl.2023.129459 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine