Compound Detail
CHEMBL4854577
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Basic Information
| ChEMBL ID | CHEMBL4854577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAQWEFXQNVGTIF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
3.92
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.85 | 7.66 | 14.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Plasmodium berghei CHEMBL612653 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.89 | 4.89 | 12780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 87.0 | mL.min-1.g-1 | Mus musculus |
| CL | 41.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.3217 | hr | Mus musculus |
| T1/2 | 0.69 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expresse... | 33360801 |
| Plasmodium falciparum | IC50 | = | 14.0 | nM | 7.85 | Antiplasmodial activity against multidrug-resistant asexual intraerythrocytic st... | 33360801 |
| Plasmodium falciparum | IC50 | = | 34.0 | nM | 7.47 | Antiplasmodial activity against drug-sensitive asexual intraerythrocytic stage o... | 33360801 |
| Histone deacetylase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of C-terminal FLAG/His-tagged human recombinant HDAC1 (1 to 482 resid... | 33360801 |
| Plasmodium berghei | IC50 | = | 630.0 | nM | 6.2 | Antiplasmodial activity against liver stage exo-erythrocytic forms of Plasmodium... | 33360801 |
| HepG2 | IC50 | = | 12780.0 | nM | 4.89 | Cytotoxicity against human HepG2-A16-CD81EGFP cells assessed as inhibition of ce... | 33360801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33360801 | 10.1016/j.ejmech.2020.113065 | ADMET | 6 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | Plasmodium falciparum | 3 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | Unchecked | 2 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | Plasmodium berghei | 2 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | Histone deacetylase 1 | 1 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | HepG2 | 1 |
| 33360801 | 10.1016/j.ejmech.2020.113065 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine