Compound Detail
CHEMBL5182686
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(NO)c1ccc(/C=N/NC(=O)c2cc(N3CCOCC3)nc(-c3cccc4[nH]ncc34)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5182686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABKYAMSVHWBFGO-DHRITJCHSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
1.74
ALogP
9
HBA
4
HBD
157.7
PSA (Ų)
0.18
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.08 | 8.08 | 8.3 | 3 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.46 | 7.46 | 34.6 | 3 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 7.18 | 7.18 | 66.5 | 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 | = | 8.34 | nM | 8.08 | Inhibition of PI3K-alpha (unknown origin) | 33143937 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 8.34 | nM | 8.08 | Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression sys... | 34894440 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 8.34 | nM | 8.08 | Inhibition of PI3Kalpha (unknown origin) | 38183777 |
| Histone deacetylase 6 | IC50 | = | 34.6 | nM | 7.46 | Inhibition of HDAC6 (unknown origin) | 33143937 |
| Histone deacetylase 6 | IC50 | = | 34.6 | nM | 7.46 | Inhibition of full-length HDAC6 (unknown origin) by Color-de-Lys assay | 34894440 |
| Histone deacetylase 6 | IC50 | = | 34.6 | nM | 7.46 | Inhibition of HDAC6 (unknown origin) by fluorescence based assay | 38183777 |
| Histone deacetylase 8 | IC50 | = | 66.5 | nM | 7.18 | Inhibition of HDAC8 (unknown origin) by fluorescence based assay | 38183777 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33143937 | 10.1016/j.ejmech.2020.112844 | Histone deacetylase 6 | 1 |
| 33143937 | 10.1016/j.ejmech.2020.112844 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34894440 | 10.1016/j.ejmech.2021.114039 | Histone deacetylase 6 | 1 |
| 38183777 | 10.1016/j.ejmech.2023.116109 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38183777 | 10.1016/j.ejmech.2023.116109 | Histone deacetylase 6 | 1 |
| 38183777 | 10.1016/j.ejmech.2023.116109 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine