Compound Detail
CHEMBL3612506
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COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1
Basic Information
| ChEMBL ID | CHEMBL3612506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWTRWPDHWSAJPG-FSJBWODESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
2.67
ALogP
10
HBA
0
HBD
145.2
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.99 | 5.99 | 1030.0 | 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 | IC50 | = | 1030.0 | nM | 5.99 | Inhibition of PI3Kalpha (unknown origin) by radiometric assay | 26349627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26349627 | 10.1016/j.bmc.2015.08.035 | CDK9/cyclin T1 | 1 |
| 26349627 | 10.1016/j.bmc.2015.08.035 | Cyclin-dependent kinase 7 | 1 |
| 26349627 | 10.1016/j.bmc.2015.08.035 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 26349627 | 10.1016/j.bmc.2015.08.035 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 26349627 | 10.1016/j.bmc.2015.08.035 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine