Compound Detail
CHEMBL3608934
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Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL3608934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIWQBVRZOFDTHW-YPMHNXCESA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
2.65
ALogP
7
HBA
2
HBD
104.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Vd | 3.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 520.0 | nM | 6.28 | Inhibition of PI3Kalpha (unknown origin) | 26206504 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction of Akt phosphory... | 26206504 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Rattus norvegicus | 4 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 2 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Unchecked | 2 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Caco-2 | 2 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Albumin | 2 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | No relevant target | 1 |
| 26206504 | 10.1016/j.bmcl.2015.06.078 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine