Compound Detail
CHEMBL4249087
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COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4249087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMPSXESSQHIDFX-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
2.45
ALogP
10
HBA
1
HBD
137.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.41 | 8.41 | 3.9 | 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 | = | 1.4 | nM | 8.85 | Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as ... | 29907471 |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 3.9 | nM | 8.41 | 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 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine