Compound Detail
CHEMBL5417618
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c1ccc2[nH]c(=Nc3ccc(CCc4ccc(N=c5[nH]c6ccccc6[nH]5)cc4)cc3)[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL5417618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRURWHKVBUMYAV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
5.56
ALogP
2
HBA
4
HBD
87.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.66 | 5.65 | 2200.0 | 2 |
| Leishmania donovani CHEMBL367 | EC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 2200.0 | nM | 5.66 | Antitrypanosomal activity against pentamidine resistant Trypanosoma brucei B48 i... | 37729094 |
| Trypanosoma brucei | EC50 | = | 2300.0 | nM | 5.64 | Antitrypanosomal activity against wildtype bloodstream Trypanosoma brucei Lister... | 37729094 |
| Leishmania donovani | EC50 | = | 8700.0 | nM | 5.06 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... | 37729094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Unchecked | 7 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | No relevant target | 3 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | Trypanosoma brucei | 2 |
| 37729094 | 10.1021/acs.jmedchem.3c00697 | ADMET | 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 |
Data from ChEMBL 36 via Core Engine