Compound Detail
CHEMBL2028068
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Basic Information
| ChEMBL ID | CHEMBL2028068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKVXPISYSQXMSA-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
2.81
ALogP
5
HBA
1
HBD
78.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.39
EC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.39 | 6.03 | 410.0 | 4 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.34 | 5.34 | 4610.2 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.89 | 4.89 | 12817.1 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.78 | 4.78 | 16489.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 410.0 | nM | 6.39 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 590.0 | nM | 6.23 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 760.0 | nM | 6.12 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Plasmodium falciparum | EC50 | = | 1190.0 | nM | 5.92 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Unchecked | IC50 | = | 4130.0 | nM | 5.38 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 4610.17 | nM | 5.34 | MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). | - |
| Trypanosoma cruzi | IC50 | = | 12817.12 | nM | 4.89 | MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). | - |
| Trypanosoma brucei brucei | IC50 | = | 16489.53 | nM | 4.78 | MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (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/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL3301464 | Unchecked | 4 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Cruzipain | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 31284086 | 10.1016/j.ejmech.2019.06.062 | Rhodesain | 2 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL3301448 | Entamoeba histolytica | 1 |
| - | 10.6019/CHEMBL3301448 | Toxoplasma gondii | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine