Compound Detail
CHEMBL5396668
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N=C(Nc1ccc(NC(=O)c2ccc(NC(=N)c3ccccn3)cn2)nc1)c1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5396668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNTIPFZNPLFUFQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5498972 |
| Active Moiety | CHEMBL5498972 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.39
ALogP
7
HBA
5
HBD
152.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.92 | 6.69 | 120.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| Leishmania donovani CHEMBL367 | EC50 | 6.26 | 6.135 | 550.0 | 2 |
| Trichomonas vaginalis CHEMBL612884 | EC50 | 4.49 | 4.49 | 32500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 120.0 | nM | 6.92 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Trypanosoma brucei | EC50 | = | 350.0 | nM | 6.46 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 350.0 | nM | 6.46 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... | 37729094 |
| Leishmania donovani | EC50 | = | 550.0 | nM | 6.26 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 37729094 |
| Leishmania donovani | EC50 | = | 970.0 | nM | 6.01 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
| Trichomonas vaginalis | EC50 | = | 32500.0 | nM | 4.49 | 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 | 4 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma brucei | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Leishmania donovani | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma cruzi | 1 |
| 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine