Compound Detail
CHEMBL491754
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Basic Information
| ChEMBL ID | CHEMBL491754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCWGZWYJTIJTHX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
4.67
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.43 | 5.335 | 3700.0 | 2 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.52 | 4.52 | 30500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3700.0 | nM | 5.43 | Antimalarial activity after 72 hrs against chloroquine-sensitive Plasmodium falc... | 17846138 |
| Plasmodium falciparum | IC50 | = | 5800.0 | nM | 5.24 | Antimalarial activity after 72 hrs against chloroquine-resistant Plasmodium falc... | 17846138 |
| Sodium-dependent serotonin transporter | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of [3H]5HT uptake at human SERT expressed in HEK293 cells | 17846138 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of [3H]norepinephrine uptake at human NET expressed in HEK293 cells | 17846138 |
| ADMET | IC50 | = | 30500.0 | nM | 4.52 | 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