Compound Detail
CHEMBL2414298
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CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
Basic Information
| ChEMBL ID | CHEMBL2414298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVAHRMVXBZGNMN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
1.77
ALogP
12
HBA
1
HBD
123.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.1 | 7.1 | 80.2 | 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 | Ki | = | 0.9 | nM | 9.05 | Inhibition of PI3Kdelta (unknown origin) assessed as formation of PIP3 by compet... | 23867164 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 80.2 | nM | 7.1 | Inhibition of PI3Kdelta in human whole blood assessed as expression of CD69 in B... | 23867164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23867164 | 10.1016/j.bmcl.2013.06.052 | Unchecked | 3 |
| 23867164 | 10.1016/j.bmcl.2013.06.052 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 2 |
Data from ChEMBL 36 via Core Engine