Compound Detail
CHEMBL2028044
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Basic Information
| ChEMBL ID | CHEMBL2028044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COULAVLDMWPPTB-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
3.69
ALogP
6
HBA
1
HBD
62.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.17
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.17 | 5.47 | 68.0 | 4 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.0 | 6.0 | 1010.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.91 | 5.91 | 1225.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.54 | 4.54 | 28877.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 68.0 | nM | 7.17 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Plasmodium falciparum | EC50 | = | 1010.0 | nM | 6.0 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | IC50 | = | 1225.0 | nM | 5.91 | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... | - |
| Unchecked | IC50 | = | 9870.0 | nM | 5.01 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 10050.0 | nM | 5.0 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 20160.0 | nM | 4.7 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Trypanosoma brucei brucei | IC50 | = | 28877.06 | nM | 4.54 | 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 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| - | 10.6019/CHEMBL3301448 | Entamoeba histolytica | 1 |
| - | 10.6019/CHEMBL3301448 | Toxoplasma gondii | 1 |
| - | 10.6019/CHEMBL3301451 | Plasmodium berghei | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine