Compound Detail
CHEMBL4250739
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Basic Information
| ChEMBL ID | CHEMBL4250739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRJNEDFNXCFUOB-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
1.90
ALogP
7
HBA
4
HBD
116.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.92
Ki 1 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| HuT78 CHEMBL613978 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | Ki | = | 0.27 | nM | 9.57 | Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hr... | 30122227 |
| HuT78 | EC50 | = | 12.0 | nM | 7.92 | Pro-apoptotic activity in human HUT78 cells after 18 hrs by caspase-Glo 3/7 assa... | 30122227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122227 | 10.1016/j.bmcl.2018.06.029 | No relevant target | 2 |
| 30122227 | 10.1016/j.bmcl.2018.06.029 | ADMET | 1 |
| 30122227 | 10.1016/j.bmcl.2018.06.029 | Histone deacetylase 1 | 1 |
| 30122227 | 10.1016/j.bmcl.2018.06.029 | HuT78 | 1 |
Data from ChEMBL 36 via Core Engine