Compound Detail
CHEMBL5218681
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N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)cc1
Basic Information
| ChEMBL ID | CHEMBL5218681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAQAARWEXISSRH-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.0
MW (Da)
2.77
ALogP
11
HBA
4
HBD
189.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.48 | 6.48 | 331.0 | 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 | = | 6.1 | nM | 8.21 | Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay | 36182802 |
| Histone deacetylase 6 | IC50 | = | 331.0 | nM | 6.48 | Inhibition of HDAC6 (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 |
Data from ChEMBL 36 via Core Engine