Compound Detail
CHEMBL5439900
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CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1NC(=O)c1ccc(NC(=N)c2ccccn2)cc1OC(C)C.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL5439900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXLFMFZPPGRGPZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5500200 |
| Active Moiety | CHEMBL5500200 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
6.18
ALogP
7
HBA
5
HBD
145.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 5.52 | 5.45 | 3000.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.46 | 5.29 | 3510.0 | 2 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.4 | 5.345 | 3960.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 3000.0 | nM | 5.52 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 3510.0 | nM | 5.46 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes CL-B5 expressing... | 37729094 |
| Trypanosoma brucei | EC50 | = | 3960.0 | nM | 5.4 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Leishmania donovani | EC50 | = | 4190.0 | nM | 5.38 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 intracellula... | 37729094 |
| Trypanosoma brucei | EC50 | = | 5070.0 | nM | 5.29 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Trypanosoma cruzi | EC50 | = | 7520.0 | nM | 5.12 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes CL-B5 expressi... | 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 | Trypanosoma cruzi | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Leishmania donovani | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | No relevant target | 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 |
Data from ChEMBL 36 via Core Engine