Compound Detail
CHEMBL444412
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Basic Information
| ChEMBL ID | CHEMBL444412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RINBNPPEMJIWTC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
3.50
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.12 | 5.025 | 7500.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 4.54 | 4.54 | 28500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 7500.0 | nM | 5.12 | Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... | 17846138 |
| Plasmodium falciparum | IC50 | = | 11800.0 | nM | 4.93 | Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... | 17846138 |
| ADMET | IC50 | = | 28500.0 | nM | 4.54 | Cytotoxicity against C57BL/6J mouse splenocytes after 72 hrs by alamar blue assa... | 17846138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17846138 | 10.1128/aac.00669-07 | Plasmodium falciparum | 4 |
| 17846138 | 10.1128/aac.00669-07 | ADMET | 1 |
| 17846138 | 10.1128/aac.00669-07 | Sodium-dependent dopamine transporter | 1 |
| 17846138 | 10.1128/aac.00669-07 | Sodium-dependent serotonin transporter | 1 |
| 17846138 | 10.1128/aac.00669-07 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine