Compound Detail
CHEMBL4786813
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Basic Information
| ChEMBL ID | CHEMBL4786813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVHLFMDXTXHXRM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
1.78
ALogP
7
HBA
3
HBD
126.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.35
Kd 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peregrin CHEMBL3132741 | Kd | 7.17 | 7.17 | 67.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.35 | 6.35 | 443.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peregrin | Kd | = | 67.0 | nM | 7.17 | Binding affinity to BRPF1 (unknown origin) by Isothermal titration calorimetry | 32497960 |
| Histone deacetylase 8 | IC50 | = | 443.0 | nM | 6.35 | Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... | 32497960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32497960 | 10.1016/j.ejmech.2020.112338 | THP-1 | 3 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | HL-60 | 3 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 1 | 2 |
| 32497960 | 10.1016/j.ejmech.2020.112338 | Histone deacetylase 6 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine