Compound Detail
CHEMBL4792281
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COc1ccc(C(=O)NO)cc1NCc1ccc(OCCCCC(=O)Nc2ccc3c(c2)cc(C)c(=O)n3C)cc1
Basic Information
| ChEMBL ID | CHEMBL4792281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYUDJKAHHUJQBC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.77
ALogP
8
HBA
4
HBD
130.9
PSA (Ų)
0.11
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Kd 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.02 | 6.02 | 956.0 | 1 |
| Peregrin CHEMBL3132741 | Kd | 5.39 | 5.39 | 4080.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 956.0 | nM | 6.02 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 32497960 |
| Peregrin | Kd | = | 4080.0 | nM | 5.39 | Binding affinity to BRPF1 (unknown origin) by Isothermal titration calorimetry | 32497960 |
| Histone deacetylase 1 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 ... | 32497960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32497960 | 10.1016/j.ejmech.2020.112338 | HL-60 | 3 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 6 | 2 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 1 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 8 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Peregrin | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | HEK293 | 1 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine