Compound Detail
CHEMBL62575
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COc1cc(-c2ccc(-c3ccc(/N=C(\N)c4ccccn4)c(OC)c3)o2)ccc1/N=C(\N)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL62575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCQQUPLOYWLEMQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.49
ALogP
7
HBA
2
HBD
134.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.8 | 6.67 | 160.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 160.0 | nM | 6.8 | Inhibitory activity against Leishmania donovani (macrophage) | 12781196 |
| Leishmania donovani | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against Leishmania donovani (amastigote) | 12781196 |
| Trypanosoma cruzi | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against Trypanosoma cruzi | 12781196 |
| Molecular identity unknown | IC50 | = | 7900.0 | nM | 5.1 | 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 |
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Trypanosoma cruzi | 1 |
| 12781196 | 10.1016/s0960-894x(03)00319-6 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine