Compound Detail
CHEMBL601137
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Basic Information
| ChEMBL ID | CHEMBL601137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJYHXHANFBNVHK-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
255.4
MW (Da)
3.05
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.86
IC50 1 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.86 | 6.67 | 138.4 | 4 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.32 | 6.32 | 477.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 138.4 | nM | 6.86 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 223.2 | nM | 6.65 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 230.2 | nM | 6.64 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 292.7 | nM | 6.53 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Trypanosoma brucei brucei | IC50 | = | 477.0 | nM | 6.32 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 9 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 4 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 2 |
| 20485428 | 10.1038/nature09099 | Toxoplasma gondii | 1 |
| 20485428 | 10.1038/nature09099 | Trypanosoma brucei | 1 |
| 20485428 | 10.1038/nature09099 | Leishmania major | 1 |
| 20485428 | 10.1038/nature09099 | HEK293 | 1 |
| 20485428 | 10.1038/nature09099 | Raji | 1 |
| 20485428 | 10.1038/nature09099 | BJ | 1 |
| 20485428 | 10.1038/nature09099 | HepG2 | 1 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine