Compound Detail
CHEMBL5405825
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COc1ccc(-c2nn([C@@H](C)c3nn(-c4cccnc4)c4cc(Cl)ccc34)c3ncnc(N)c23)cc1F
Basic Information
| ChEMBL ID | CHEMBL5405825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNCDEDBKQOCMSJ-AWEZNQCLSA-N |
2
Targets
4
Activities
2
Assay Types
10
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
5.22
ALogP
9
HBA
1
HBD
109.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Kd 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | Kd | 7.07 | 7.07 | 84.8 | 1 |
| Peritoneal macrophage CHEMBL5314330 | IC50 | 5.84 | 5.665 | 1460.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9890.25 | ng.hr.mL-1 | Mus musculus |
| AUC | 832.89 | ng.hr.mL-1 | Mus musculus |
| CL | 17.17 | mL.min-1.kg-1 | Mus musculus |
| CL | 20.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5656.86 | nM | Mus musculus |
| Cmax | 1822.7 | nM | Mus musculus |
| F | 118.93 | % | Mus musculus |
| Fu | 0.0014 | - | Mus musculus |
| T1/2 | 1.85 | hr | Mus musculus |
| T1/2 | 1.2 | 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 | = | 0.8 | nM | 9.1 | Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate in presence ... | 37606563 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Kd | = | 84.8 | nM | 7.07 | Binding affinity to PI3Kdelta (unknown origin) assessed as dissociation constant... | 37606563 |
| Peritoneal macrophage | IC50 | = | 1460.0 | nM | 5.84 | Antiinflammatory activity against LPS-stimulated mouse primary peritoneal macrop... | 37606563 |
| Peritoneal macrophage | IC50 | = | 3270.0 | nM | 5.49 | Antiinflammatory activity against LPS-stimulated mouse primary peritoneal macrop... | 37606563 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37606563 | 10.1021/acs.jmedchem.3c00508 | ADMET | 15 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | Mus musculus | 15 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | Unchecked | 8 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 2 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | Peritoneal macrophage | 2 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | RAW264.7 | 2 |
| 37606563 | 10.1021/acs.jmedchem.3c00508 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine