Compound Detail
CHEMBL4089489
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[2H]C([2H])([2H])C1([2H])N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)OC1([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL4089489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCTOUSIBFSPSOQ-MGJRLMBMSA-N |
| Parent Compound | CHEMBL4116928 |
| Active Moiety | CHEMBL4116928 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.40
ALogP
7
HBA
1
HBD
109.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 8.39 | 0.5 | 2 |
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 PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled... | 28209465 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 33.0 | nM | 7.48 | Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction i... | 28209465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Liver | 3 |
| 28209465 | 10.1016/j.bmcl.2017.01.077 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 2 |
Data from ChEMBL 36 via Core Engine