Compound Detail
CHEMBL4250271
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COc1ncc(-c2cc(OC[C@@H]3CCCN(CCC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4250271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHEZCWZVYIBFRC-HXUWFJFHSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
3.32
ALogP
10
HBA
1
HBD
120.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1420.0 | ng.hr.mL-1 | Mus musculus |
| CL | 88.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 25.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 411.66 | nM | Mus musculus |
| F | 73.0 | % | Mus musculus |
| Fu | 0.23 | - | Mus musculus |
| T1/2 | 2.63 | hr | Mus musculus |
| Tmax | 0.5 | hr | 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 | = | 0.41 | nM | 9.39 | Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as ... | 29907471 |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 1.3 | nM | 8.89 | 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 | Mus musculus | 11 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Unchecked | 3 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | ADMET | 2 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | No relevant target | 2 |
| 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 | Cytochrome P450 1A2 | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Cytochrome P450 2C8 | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Cytochrome P450 2C9 | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Cytochrome P450 2C19 | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Cytochrome P450 2D6 | 1 |
| 29907471 | 10.1016/j.bmc.2018.06.012 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine