Compound Detail
CHEMBL601771
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Cc1ccc(N2C3c4ccccc4N(S(=O)(=O)c4ccc(C)cc4)C2c2ccccc2N3S(=O)(=O)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL601771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTAGZWRQMULFSI-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
621.8
MW (Da)
7.23
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.61
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.61 | 6.785 | 24.8 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.79 | 4.79 | 16227.9 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.78 | 4.78 | 16500.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 24.8 | nM | 7.61 | MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 27.6 | nM | 7.56 | MMV: Inhibition of Plasmodium falciparum K1 (EC50). | - |
| Plasmodium falciparum | EC50 | = | 720.0 | nM | 6.14 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Rickettsia prowazekii Methionine aminopeptidase 1 | 37031729 |
| Plasmodium falciparum | EC50 | = | 1492.0 | nM | 5.83 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Leishmania infantum | IC50 | = | 16227.94 | nM | 4.79 | MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 16500.58 | nM | 4.78 | 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/CHEMBL3301550 | Plasmodium falciparum | 4 |
| - | 10.6019/CHEMBL3137381 | Onchocerca lienalis | 4 |
| - | 10.6019/CHEMBL2028040 | Plasmodium falciparum | 3 |
| - | 10.6019/CHEMBL3301546 | Saccharomyces cerevisiae | 3 |
| - | 10.6019/CHEMBL2363022 | Schistosoma mansoni | 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 |
| 37031729 | 10.1016/j.bmcl.2023.129281 | Unchecked | 2 |
| - | 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 | Leishmania infantum | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine