Compound Detail
CHEMBL604389
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL604389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXKPADFLSVTXRU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1198449 |
| Active Moiety | CHEMBL1198449 |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
5.20
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.1
EC50 2 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 5.4675 | 80.0 | 4 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.19 | 6.085 | 641.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.03 | 6.03 | 932.9 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.79 | 4.79 | 16227.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Plasmodium falciparum | EC50 | = | 641.0 | nM | 6.19 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | IC50 | = | 932.9 | nM | 6.03 | MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... | - |
| Plasmodium falciparum | EC50 | = | 1040.0 | nM | 5.98 | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | - |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 11930.0 | nM | 4.92 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Unchecked | IC50 | = | 14210.0 | nM | 4.85 | MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... | - |
| Leishmania infantum | IC50 | = | 16227.94 | nM | 4.79 | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 9 |
| - | 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/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2094260 | Mycobacterium tuberculosis | 2 |
| - | 10.6019/CHEMBL3301458 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301451 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL2448809 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3137356 | Cryptosporidium parvum | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2028040 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL2028040 | MRC5 | 1 |
| - | 10.6019/CHEMBL2028040 | Leishmania infantum | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
Data from ChEMBL 36 via Core Engine