Compound Detail
CHEMBL4283545
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Basic Information
| ChEMBL ID | CHEMBL4283545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKAHVKRLLVLHPN-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.51
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.68 | 6.69 | 21.0 | 3 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.52 | 6.52 | 304.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.66 | 21980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 21.0 | nM | 7.68 | Antiplasmodial activity against multidrug-resistant asexual ring stage Plasmodiu... | 30245402 |
| Plasmodium falciparum | IC50 | = | 31.0 | nM | 7.51 | Antiplasmodial activity against drug-sensitive asexual ring stage Plasmodium fal... | 30245402 |
| Histone deacetylase 6 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expresse... | 30245402 |
| Histone deacetylase 1 | IC50 | = | 304.0 | nM | 6.52 | Inhibition of recombinant full length human C-terminal His/FLAG tagged HDAC1 exp... | 30245402 |
| Plasmodium berghei | IC50 | = | 1470.0 | nM | 5.83 | Antiplasmodial activity against exo-erythrocytic stage of GFP-Luc-fused Plasmodi... | 30245402 |
| Plasmodium falciparum | IC50 | = | 13120.0 | nM | 4.88 | Gametocytocidal activity against synchronized Plasmodium falciparum NF54 mature ... | 30245402 |
| Unchecked | IC50 | = | 21980.0 | nM | 4.66 | Cytotoxicity against human HepG2A16 cells expressing GFP-fused CD81 after 48 hrs... | 30245402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Unchecked | 7 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Plasmodium falciparum | 5 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Histone deacetylase 6 | 1 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Histone deacetylase 1 | 1 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | NFF | 1 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Histone deacetylase | 1 |
| 30245402 | 10.1016/j.ejmech.2018.09.018 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine