Compound Detail
CHEMBL5612869
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CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL5612869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVRIXPRQZUZGOW-XXIQNXCHSA-N |
| Parent Compound | CHEMBL6070758 |
| Active Moiety | CHEMBL6070758 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
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 6 meas. best 9.36
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | Ki | 6.79 | 6.79 | 162.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | Ki | 6.44 | 6.44 | 362.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | Ki | 6.07 | 6.07 | 849.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | Ki | = | 0.44 | nM | 9.36 | Inhibition of purified recombinant human HDAC6 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 2 | Ki | = | 56.0 | nM | 7.25 | Inhibition of purified recombinant human HDAC2 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 1 | Ki | = | 60.0 | nM | 7.22 | Inhibition of purified recombinant human HDAC1 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 3 | Ki | = | 162.0 | nM | 6.79 | Inhibition of purified recombinant human HDAC3 assessed as inhibition constant u... | 39067437 |
| Histone deacetylase 8 | Ki | = | 362.0 | nM | 6.44 | Inhibition of purified recombinant human HDAC8 assessed as inhibition constant u... | 39067437 |
| MV4-11 | EC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MV4-11 cells assessed as cell viability... | 39067437 |
| Polyamine deacetylase HDAC10 | Ki | = | 849.0 | nM | 6.07 | Inhibition of purified recombinant human HDAC10 assessed as inhibition constant ... | 39067437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39067437 | 10.1016/j.ejmech.2024.116676 | Histone deacetylase 6 | 5 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | ADMET | 2 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | MV4-11 | 2 |
| 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 8 | 1 |
| 39067437 | 10.1016/j.ejmech.2024.116676 | Polyamine deacetylase HDAC10 | 1 |
Data from ChEMBL 36 via Core Engine