Compound Detail
CHEMBL49128
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COc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL49128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAVHQDDVZSIAQE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
6.30
ALogP
7
HBA
4
HBD
129.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.0 | 6.5333 | 100.0 | 3 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 100.0 | nM | 7.0 | Inhibitory activity against Leishmania donovani (amastigote) | 12781196 |
| Leishmania amazonensis | IC50 | = | 370.0 | nM | 6.43 | Antileishmanial activity against beta-lactamase transfected Leishmania amazonens... | 21741248 |
| Leishmania donovani | IC50 | = | 480.0 | nM | 6.32 | Inhibitory activity against Leishmania donovani (macrophage) | 12781196 |
| Leishmania donovani | IC50 | = | 530.0 | nM | 6.28 | Antileishmanial activity against Leishmania donovani axenic amastigotes after 3 ... | 21741248 |
| Trypanosoma cruzi | IC50 | = | 570.0 | nM | 6.24 | Inhibitory activity against Trypanosoma cruzi | 12781196 |
| Molecular identity unknown | IC50 | = | 12700.0 | nM | 4.9 | Cell toxicity was evaluated | 12781196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Leishmania donovani | 2 |
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Nucleic Acid | 2 |
| 11356109 | 10.1021/jm000413a | Candida albicans | 2 |
| 11356109 | 10.1021/jm000413a | Aspergillus fumigatus | 2 |
| 11356109 | 10.1021/jm000413a | Nucleic Acid | 2 |
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Trypanosoma cruzi | 1 |
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Molecular identity unknown | 1 |
| 11356109 | 10.1021/jm000413a | Mycobacterium tuberculosis | 1 |
| 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