Compound Detail
CHEMBL2375955
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Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
Basic Information
| ChEMBL ID | CHEMBL2375955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNXNZTDFLLHLOS-JOCQHMNTSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
397.4
MW (Da)
1.06
ALogP
8
HBA
3
HBD
154.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.87
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
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 | = | 6.16 | nM | 8.21 | Inhibition of mouse PI3Kalpha | 23506825 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 13.5 | nM | 7.87 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 256.0 | nM | 6.59 | 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 | RAC-alpha serine/threonine-protein kinase | 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