Compound Detail
CHEMBL1213118
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CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL1213118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNSGOTITAWKECZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.62
ALogP
11
HBA
2
HBD
127.9
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 9.3 | 9.3 | 0.5 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.59 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 72.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 81.0 | 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 | = | 0.5 | nM | 9.3 | Inhibition of p110delta | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 0.5 | nM | 9.3 | Inhibition of PI3Kdelta | 22924688 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p110gamma | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | IC50 | = | 9.0 | nM | 8.05 | Inhibition of p110beta | 20081827 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 137.0 | nM | 6.86 | Inhibition of p110alpha | 20081827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924688 | 10.1021/jm300847w | Unchecked | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 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