Compound Detail
CHEMBL5219657
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Cn1c([C@@H]2C[C@@H](OC(=O)NCCc3ccc(C(=O)NO)cc3)CN2c2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O
Basic Information
| ChEMBL ID | CHEMBL5219657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMFZSZCTPXEGCR-UZLBHIALSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
619.0
MW (Da)
1.82
ALogP
13
HBA
5
HBD
227.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.54 | 6.54 | 288.0 | 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 delta isoform | IC50 | = | 22.0 | nM | 7.66 | Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay | 36182802 |
| Histone deacetylase 6 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay | 36182802 |
| Histone deacetylase 1 | IC50 | = | 288.0 | nM | 6.54 | 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