Compound Detail
CHEMBL4751779
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C[C@H](Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1C1CC1
Basic Information
| ChEMBL ID | CHEMBL4751779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEXDIWYWANOVIK-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.98
ALogP
8
HBA
3
HBD
135.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1093.2 | ng.hr.mL-1 | Mus musculus |
| AUC | 683.25 | ng.hr.mL-1 | Mus musculus |
| CL | 24.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1300.0 | nM | Mus musculus |
| Cmax | 1400.0 | nM | Mus musculus |
| F | 16.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.08 | 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 | = | 5.9 | nM | 8.23 | Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphoryla... | 33297683 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 980.0 | nM | 6.01 | Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosp... | 33297683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33297683 | 10.1021/acs.jmedchem.0c01264 | ADMET | 13 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 3 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 33297683 | 10.1021/acs.jmedchem.0c01264 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
Data from ChEMBL 36 via Core Engine