Compound Detail
CHEMBL5416121
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N=C(Nc1ccc(C(=O)Nc2ccc(NC(=N)c3ccccn3)c(Cl)c2)c(Cl)c1)c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5416121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAKDSMIVAAKCNZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499204 |
| Active Moiety | CHEMBL5499204 |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
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 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 7.52 | 7.05 | 30.0 | 2 |
| Leishmania donovani CHEMBL367 | EC50 | 6.05 | 5.82 | 890.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.12 | 5.075 | 7600.0 | 2 |
| Trichomonas vaginalis CHEMBL612884 | EC50 | 4.46 | 4.46 | 35100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 30.0 | nM | 7.52 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 260.0 | nM | 6.58 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes CL-B5 expressing... | 37729094 |
| Leishmania donovani | EC50 | = | 890.0 | nM | 6.05 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
| Leishmania donovani | EC50 | = | 2560.0 | nM | 5.59 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 37729094 |
| Trypanosoma brucei | EC50 | = | 7600.0 | nM | 5.12 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Trypanosoma brucei | EC50 | = | 9400.0 | nM | 5.03 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Trichomonas vaginalis | EC50 | = | 35100.0 | nM | 4.46 | Antiparasitic activity against Trichomonas vaginalis JH31A#4 assessed as inhibit... | 37729094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Unchecked | 5 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | ADMET | 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 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine