Compound Detail
CHEMBL1213085
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Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL1213085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYLTZPAGUBOPCU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.5
MW (Da)
4.28
ALogP
9
HBA
2
HBD
124.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 6.16 | 6.16 | 697.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 39.81 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 44.67 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
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 | = | 9.0 | nM | 8.05 | Inhibition of p110delta | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PI3Kdelta | 22924688 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 20.0 | nM | 7.7 | Inhibition of p110gamma | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 697.0 | nM | 6.16 | Inhibition of p110beta | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of p110alpha | 20081827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 22924688 | 10.1021/jm300847w | Unchecked | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 20081827 | 10.1038/nchembio.293 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20081827 | 10.1038/nchembio.293 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 20081827 | 10.1038/nchembio.293 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 20081827 | 10.1038/nchembio.293 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 22924688 | 10.1021/jm300847w | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine