Compound Detail
CHEMBL5613395
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CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@](C)(C2)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL5613395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVRIXPRQZUZGOW-JMAPEOGHSA-N |
| Parent Compound | CHEMBL6070632 |
| Active Moiety | CHEMBL6070632 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
2.18
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 6.58 | 6.58 | 263.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 6.29 | 6.29 | 519.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | Ki | 6.17 | 6.17 | 671.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 1.08 | nM | 8.97 | Inhibition of purified recombinant human HDAC6 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 1 | Ki | = | 263.0 | nM | 6.58 | Inhibition of purified recombinant human HDAC1 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 2 | Ki | = | 519.0 | nM | 6.29 | Inhibition of purified recombinant human HDAC2 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 3 | Ki | = | 671.0 | nM | 6.17 | 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