Compound Detail
CHEMBL4778687
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C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(C2CC2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4778687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIUIUAIBUGUGRX-LBPRGKRZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
4.12
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.47 | 8.47 | 3.4 | 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 | IC50 | = | 3.39 | nM | 8.47 | Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... | 33297683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | ADMET | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine