Compound Detail
CHEMBL4438726
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4438726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYGZUDPMZOMYKX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.27
ALogP
3
HBA
0
HBD
22.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.27 | 5.27 | 5340.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 5.0 | nM | 8.3 | Antiprotozoal activity against Trypanosoma cruzi Tulahuen C2C4 amastigotes infec... | 30615444 |
| Plasmodium falciparum | IC50 | = | 180.0 | nM | 6.75 | Antiprotozoal activity against erythrocytic stage of Plasmodium falciparum K1 af... | 30615444 |
| Cytochrome P450 3A4 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human CYP3A4 in presence of NADPH by luciferase reporter gene assa... | 30615444 |
| Leishmania donovani | IC50 | = | 5340.0 | nM | 5.27 | Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 axenic amastig... | 30615444 |
| Cytochrome P450 2D6 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human CYP2D6 in presence of NADPH by luciferase reporter gene assa... | 30615444 |
| Trypanosoma brucei rhodesiense | IC50 | = | 37000.0 | nM | 4.43 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 30615444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30615444 | 10.1021/acs.jmedchem.8b01464 | ADMET | 4 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma cruzi | 3 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Unchecked | 3 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Plasmodium falciparum | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Leishmania donovani | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Trypanosoma brucei rhodesiense | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | L6 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 3A4 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 1A2 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Cytochrome P450 2D6 | 1 |
| 30615444 | 10.1021/acs.jmedchem.8b01464 | Sterol 14-alpha demethylase | 1 |
Data from ChEMBL 36 via Core Engine