Compound Detail
CHEMBL589224
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Basic Information
| ChEMBL ID | CHEMBL589224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKZKADMBAHDGRH-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
282.2
MW (Da)
2.54
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.19 | 5.6933 | 650.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.99 | 5.99 | 1027.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.79 | 4.79 | 16254.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.74 | 4.74 | 18081.8 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.52 | 4.52 | 30273.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 650.0 | nM | 6.19 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Plasmodium falciparum | IC50 | = | 1027.0 | nM | 5.99 | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... | - |
| Trypanosoma cruzi | IC50 | = | 16254.05 | nM | 4.79 | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | - |
| Unchecked | IC50 | = | 16290.0 | nM | 4.79 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| MRC5 | IC50 | = | 18081.85 | nM | 4.74 | MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 30273.85 | nM | 4.52 | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301486 | Unchecked | 8 |
| - | 10.6019/CHEMBL3301472 | Human immunodeficiency virus 1 | 7 |
| - | 10.6019/CHEMBL3301472 | NON-PROTEIN TARGET | 6 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL3301448 | Toxoplasma gondii | 1 |
| - | 10.6019/CHEMBL3301448 | Entamoeba histolytica | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine