Compound Detail
CHEMBL4168740
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Basic Information
| ChEMBL ID | CHEMBL4168740 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWSVUBYWJCKRPD-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.87
ALogP
7
HBA
1
HBD
76.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.22 | 7.22 | 60.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 6.17 | 6.155 | 670.0 | 2 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.75 | 5.5867 | 1800.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.9 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 60.0 | nM | 7.22 | Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass... | 29049963 |
| Leishmania major | EC50 | = | 670.0 | nM | 6.17 | Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... | 29049963 |
| Leishmania major | EC50 | = | 720.0 | nM | 6.14 | Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... | 29049963 |
| Trypanosoma brucei brucei | EC50 | = | 790.0 | nM | 6.1 | Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... | 29049963 |
| Plasmodium falciparum | EC50 | = | 1800.0 | nM | 5.75 | Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... | 29049963 |
| Plasmodium falciparum | EC50 | = | 1900.0 | nM | 5.72 | Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... | 29049963 |
| Plasmodium falciparum | EC50 | = | 5160.0 | nM | 5.29 | Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... | 29049963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29049963 | 10.1016/j.ejmech.2017.10.007 | No relevant target | 3 |
| 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 | ADMET | 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 | Hepatocyte | 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