Compound Detail
CHEMBL2375956
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COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(N)=O)CC3)c2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL2375956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNSCNWLXUYATCI-HDJSIYSDSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
1.13
ALogP
10
HBA
2
HBD
161.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Ki 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.06 | 8.06 | 8.8 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.29 | 7.29 | 51.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
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 | Ki | = | 1.82 | nM | 8.74 | Inhibition of mouse PI3Kalpha | 23506825 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 4.11 | nM | 8.39 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Serine/threonine-protein kinase mTOR | Ki | = | 8.8 | nM | 8.06 | Inhibition of mTOR (unknown origin) | 23506825 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 51.9 | nM | 7.29 | Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells | 23506825 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23506825 | 10.1016/j.bmcl.2013.02.020 | ADMET | 1 |
| 23506825 | 10.1016/j.bmcl.2013.02.020 | Liver microsomes | 1 |
| 23506825 | 10.1016/j.bmcl.2013.02.020 | RAC-alpha serine/threonine-protein kinase | 1 |
| 23506825 | 10.1016/j.bmcl.2013.02.020 | Serine/threonine-protein kinase mTOR | 1 |
| 23506825 | 10.1016/j.bmcl.2013.02.020 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine