Compound Detail
CHEMBL5517641
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CC#Cc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
Basic Information
| ChEMBL ID | CHEMBL5517641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNJATRNNTCTAEP-ZDUSSCGKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
3.21
ALogP
9
HBA
2
HBD
124.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145 | Ki | 6.0 | 6.0 | 1000.0 | 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 | = | 1.0 | nM | 9.0 | Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sod... | 38907711 |
| Unchecked | IC50 | = | 501.19 | nM | 6.3 | Inhibition of PI3Kdelta/AKT pathway in M-CSF stimulated human THP-1 cells assess... | 38907711 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | Ki | = | 1000.0 | nM | 6.0 | Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodi... | 38907711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38907711 | 10.1021/acs.jmedchem.4c00610 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 38907711 | 10.1021/acs.jmedchem.4c00610 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 38907711 | 10.1021/acs.jmedchem.4c00610 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 38907711 | 10.1021/acs.jmedchem.4c00610 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38907711 | 10.1021/acs.jmedchem.4c00610 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine