Compound Detail
CHEMBL5639596
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[2H]C([2H])([2H])C(Nc1nc2cc(-c3ccc(C)cc3)sc2c(=O)[nH]1)C([2H])([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL5639596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZMQTACIOOLMBN-WFGJKAKNSA-N |
| Parent Compound | CHEMBL3416958 |
| Active Moiety | CHEMBL3416958 |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.78
ALogP
4
HBA
2
HBD
57.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Plasmodium berghei CHEMBL612653 | EC50 | 4.8 | 4.8 | 15900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 214.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.1833 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 200.0 | nM | 6.7 | Antiplasmodial activity against erythrocytic stage of chloroquine, pyrimethamine... | 37857143 |
| Plasmodium berghei | EC50 | = | 15900.0 | nM | 4.8 | Antiplasmodial activity against hepatic stage of Plasmodium berghei ANKA sporozo... | 37857143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37857143 | 10.1016/j.ejmech.2023.115873 | ADMET | 3 |
| 37857143 | 10.1016/j.ejmech.2023.115873 | Plasmodium berghei | 1 |
| 37857143 | 10.1016/j.ejmech.2023.115873 | Plasmodium falciparum | 1 |
| 37857143 | 10.1016/j.ejmech.2023.115873 | HepG2 | 1 |
| 37857143 | 10.1016/j.ejmech.2023.115873 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine