Compound Detail
CHEMBL4560054
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COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc(OC)c(NS(C)(=O)=O)c5)ccc4ncc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4560054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIXCNAMMWZBDMS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
3.39
ALogP
9
HBA
1
HBD
117.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.72 | 7.385 | 1.9 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.23 | 6.23 | 589.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3831480.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1852950.0 | ng.hr.mL-1 | Mus musculus |
| CL | 8.24 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2460622.04 | nM | Mus musculus |
| F | 68.91 | % | Mus musculus |
| T1/2 | 3.48 | hr | Mus musculus |
| Tmax | 0.25 | 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 delta isoform | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human PI3Kdelta using PIP2 as substrate after 1 hr | 30975623 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 112.0 | nM | 6.95 | Inhibition of human PI3Kgamma using PIP2 as substrate after 1 hr | 30975623 |
| TMD8 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human TMD8 cells | 30975623 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 589.0 | nM | 6.23 | Inhibition of human PI3Kbeta using PIP2 as substrate after 1 hr | 30975623 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 891.0 | nM | 6.05 | Inhibition of human PI3Kalpha using PIP2 as substrate after 1 hr | 30975623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30975623 | 10.1016/j.bmcl.2019.04.007 | ADMET | 10 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | TMD8 | 3 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Unchecked | 3 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Mus musculus | 2 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 3A4 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 2C19 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 2D6 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 2C9 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 2C8 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Cytochrome P450 1A2 | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 30975623 | 10.1016/j.bmcl.2019.04.007 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine