Compound Detail
CHEMBL5612190
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CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5612190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRKQLOCVTRWOQK-NDEPHWFRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
3.50
ALogP
5
HBA
2
HBD
94.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.58 | 6.58 | 263.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 6.3 | 6.3 | 501.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | Ki | 5.93 | 5.93 | 1177.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 1.23 | nM | 8.91 | Inhibition of purified recombinant human HDAC6 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 2 | Ki | = | 263.0 | nM | 6.58 | Inhibition of purified recombinant human HDAC2 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 1 | Ki | = | 501.0 | nM | 6.3 | Inhibition of purified recombinant human HDAC1 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 3 | Ki | = | 1177.0 | nM | 5.93 | Inhibition of purified recombinant human HDAC3 assessed as inhibition constant u... | 39067437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 1 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 2 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 3 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 6 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 8 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Polyamine deacetylase HDAC10 | 1 |
Data from ChEMBL 36 via Core Engine