Compound Detail
CHEMBL4457985
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COC(=O)CCNNC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4457985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARXLUJVIKVBYDM-CALJPSDSSA-N |
| Parent Compound | CHEMBL4597356 |
| Active Moiety | CHEMBL4597356 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.01
ALogP
5
HBA
4
HBD
95.2
PSA (Ų)
0.16
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 6.51 | 6.51 | 309.7 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.96 | 5.96 | 1089.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.38 | 5.38 | 4214.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 309.7 | nM | 6.51 | Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residu... | 32321249 |
| Histone deacetylase 1 | IC50 | = | 1089.0 | nM | 5.96 | Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as su... | 32321249 |
| Histone deacetylase 2 | IC50 | = | 4214.0 | nM | 5.38 | Inhibition of recombinant human HDAC2 expressed in baculovirus expression system... | 32321249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 2 | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 1 | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 32321249 | 10.1021/acs.jmedchem.0c00442 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine