Compound Detail
CHEMBL4171684
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Basic Information
| ChEMBL ID | CHEMBL4171684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITAJOSQGMDGOEX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
446.9
MW (Da)
5.54
ALogP
6
HBA
1
HBD
59.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 5.84 | 5.84 | 1430.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.73 | 5.6267 | 1870.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 530.0 | nM | 6.28 | Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... | 29049963 |
| Leishmania major | EC50 | = | 1430.0 | nM | 5.84 | Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... | 29049963 |
| Plasmodium falciparum | EC50 | = | 1870.0 | nM | 5.73 | Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... | 29049963 |
| Plasmodium falciparum | EC50 | = | 2100.0 | nM | 5.68 | Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... | 29049963 |
| Plasmodium falciparum | EC50 | = | 3400.0 | nM | 5.47 | Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... | 29049963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Plasmodium falciparum | 3 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Trypanosoma brucei brucei | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Trypanosoma cruzi | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | Leishmania major | 2 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | No relevant target | 1 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | HepG2 | 1 |
| 29049963 | 10.1016/j.ejmech.2017.10.007 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine