Compound Detail
CHEMBL5574871
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COc1ncc(-c2cc(OCCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5574871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WACRGWFJGJAECA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
7.03
ALogP
9
HBA
3
HBD
158.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.55 | 9.55 | 0.3 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.28 | 6.28 | 525.0 | 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 | = | 0.28 | nM | 9.55 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 38048697 |
| MV4-11 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 38048697 |
| Histone deacetylase 1 | IC50 | = | 525.0 | nM | 6.28 | Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 resi... | 38048697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38048697 | 10.1016/j.ejmech.2023.116015 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38048697 | 10.1016/j.ejmech.2023.116015 | Histone deacetylase 1 | 1 |
| 38048697 | 10.1016/j.ejmech.2023.116015 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine