Compound Detail
CHEMBL4247328
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COc1ncc(-c2cc(OC[C@@H]3CCCN(CC4(C)COC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4247328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAMHAPJMZSAPQY-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.54
ALogP
10
HBA
1
HBD
120.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 910.0 | mL.min-1.kg-1 | Mus musculus |
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 | = | 1.5 | nM | 8.82 | Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as ... | 29907471 |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1.8 | nM | 8.74 | Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delt... | 29907471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29907471 | 10.1016/j.bmc.2018.06.012 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | PI3-kinase p110-delta/p85-alpha | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Unchecked | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine