Compound Detail
CHEMBL5618862
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COc1ncc(-c2ccc3nccc(C(=O)NCCCCCC(=O)NO)c3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
Basic Information
| ChEMBL ID | CHEMBL5618862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXPPNBSZEZBBTI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
4.18
ALogP
8
HBA
4
HBD
159.6
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.58 | 5.58 | 2620.0 | 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 | = | 1.3 | nM | 8.89 | Inhibition of PI3Kalpha (unknown origin) | 37875056 |
| Histone deacetylase 1 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| A2780 | IC50 | = | 2620.0 | nM | 5.58 | Antiproliferative activity against human A2780 cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | A2780 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine