Compound Detail
CHEMBL4163176
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Basic Information
| ChEMBL ID | CHEMBL4163176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANTXFXBYGUTUSY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
3.10
ALogP
7
HBA
2
HBD
96.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 4.62 | 4.62 | 23900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 1200.0 | nM | 5.92 | Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... | 29049963 |
| Leishmania major | EC50 | = | 23900.0 | nM | 4.62 | Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... | 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