Compound Detail
CHEMBL5405513
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
N=C(Nc1ccc(NC(=O)c2ccc(NC(=N)c3ccccn3)c(Cl)c2)cc1Cl)c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5405513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITXZQCCAPAKOD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5498626 |
| Active Moiety | CHEMBL5498626 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
5.91
ALogP
5
HBA
5
HBD
126.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| 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 | 6.74 | 60.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.6 | 6.38 | 250.0 | 2 |
| Leishmania donovani CHEMBL367 | EC50 | 6.11 | 5.975 | 780.0 | 2 |
| Trichomonas vaginalis CHEMBL612884 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 60.0 | nM | 7.22 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... | 37729094 |
| Trypanosoma brucei | EC50 | = | 250.0 | nM | 6.6 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 550.0 | nM | 6.26 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes CL-B5 expressing... | 37729094 |
| Trypanosoma brucei | EC50 | = | 690.0 | nM | 6.16 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Leishmania donovani | EC50 | = | 780.0 | nM | 6.11 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 37729094 |
| Leishmania donovani | EC50 | = | 1440.0 | nM | 5.84 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
| Trichomonas vaginalis | EC50 | = | 25700.0 | nM | 4.59 | Antiparasitic activity against Trichomonas vaginalis JH31A#4 assessed as inhibit... | 37729094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729094 | 10.1021/acs.jmedchem.3c00697 | ADMET | 6 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Unchecked | 5 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma brucei | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma cruzi | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Leishmania donovani | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | L929 | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | THP-1 | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trichomonas vaginalis | 1 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Vero | 1 |
Data from ChEMBL 36 via Core Engine