Compound Detail
CHEMBL602365
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Basic Information
| ChEMBL ID | CHEMBL602365 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONQKSKDLYYDFLL-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
201.2
MW (Da)
1.24
ALogP
3
HBA
3
HBD
87.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
EC50 2 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.07 | 6.06 | 858.0 | 2 |
| Myeloperoxidase CHEMBL2439 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 858.0 | nM | 6.07 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 887.0 | nM | 6.05 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Myeloperoxidase | IC50 | = | 900.0 | nM | 6.05 | Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine ... | 28671460 |
| Trypanosoma cruzi | IC50 | = | 38000.0 | nM | 4.42 | Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes | 19364854 |
| Trypanosoma brucei rhodesiense | IC50 | = | 39000.0 | nM | 4.41 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodst... | 19364854 |
| Plasmodium falciparum | IC50 | = | 42000.0 | nM | 4.38 | Antiplasmodial activity against Plasmodium falciparum 3D7 erythrocytic stage | 19364854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 19364854 | 10.1128/aac.01568-08 | Trypanothione reductase | 1 |
| 19364854 | 10.1128/aac.01568-08 | Plasmodium falciparum | 1 |
| 19364854 | 10.1128/aac.01568-08 | Leishmania donovani | 1 |
| 19364854 | 10.1128/aac.01568-08 | Trypanosoma cruzi | 1 |
| 19364854 | 10.1128/aac.01568-08 | Trypanosoma brucei rhodesiense | 1 |
| 19364854 | 10.1128/aac.01568-08 | L6 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28671460 | 10.1021/acs.jmedchem.7b00285 | Myeloperoxidase | 1 |
| 36150638 | 10.1016/j.bmcl.2022.128989 | Premature termination codon | 1 |
Data from ChEMBL 36 via Core Engine