Compound Detail
CHEMBL5220934
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O=C(NO)c1ccc(Cn2c([C@@H]3CC4(CC4)CN3c3ncnc4[nH]cnc34)nc3cccc(F)c3c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5220934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYAWZNJZRKNKAO-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
3.10
ALogP
9
HBA
3
HBD
141.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay | 36182802 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | IC50 | = | 136.0 | nM | 6.87 | Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay | 36182802 |
| Histone deacetylase 1 | IC50 | = | 360.0 | nM | 6.44 | Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay | 36182802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36182802 | 10.1016/j.bmc.2022.117028 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
| 36182802 | 10.1016/j.bmc.2022.117028 | Histone deacetylase 6 | 1 |
| 36182802 | 10.1016/j.bmc.2022.117028 | Histone deacetylase 1 | 1 |
| 36182802 | 10.1016/j.bmc.2022.117028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine