Compound Detail
CHEMBL2376096
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COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCC(=O)O)CC3)c2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL2376096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYGAMXOBXPHZMN-SHTZXODSSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
2.34
ALogP
9
HBA
2
HBD
142.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.46
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.06 | 8.06 | 8.6 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 5.68 | 5.68 | 2070.0 | 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 | = | 0.35 | nM | 9.46 | Inhibition of mouse PI3Kalpha | 23506825 |
| Serine/threonine-protein kinase mTOR | Ki | = | 8.63 | nM | 8.06 | Inhibition of mTOR (unknown origin) | 23506825 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2070.0 | nM | 5.68 | 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