Compound Detail
CHEMBL450746
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N=C(Nc1ccc(-c2cc(-c3ccccc3)c(-c3ccc(NC(=N)c4ccccn4)cc3)o2)cc1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL450746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWQMYBQMUPAIND-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
7.95
ALogP
5
HBA
4
HBD
110.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.07 | 7.56 | 8.6 | 2 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 8.6 | nM | 8.07 | Antitrypanosomal activity against Trypanosoma cruzi Y amastigotes after 24 hrs b... | 17698624 |
| Trypanosoma cruzi | IC50 | = | 90.0 | nM | 7.05 | Antitrypanosomal activity against Trypanosoma cruzi Y bloodstream trypomastigote... | 17698624 |
| Leishmania amazonensis | IC50 | = | 110.0 | nM | 6.96 | Antileishmanial activity against beta-lactamase transfected Leishmania amazonens... | 21741248 |
| Leishmania donovani | IC50 | = | 1700.0 | nM | 5.77 | Antileishmanial activity against Leishmania donovani axenic amastigotes after 3 ... | 21741248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17698624 | 10.1128/aac.00047-07 | Trypanosoma cruzi | 15 |
| 21741248 | 10.1016/j.bmc.2011.06.026 | Leishmania donovani | 1 |
| 21741248 | 10.1016/j.bmc.2011.06.026 | Leishmania amazonensis | 1 |
Data from ChEMBL 36 via Core Engine