Compound Detail
CHEMBL1814112
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CC(C)Oc1cc(NC(=N)c2cn(C)cn2)ccc1-c1ccc(-c2ccc(NC(=N)c3cn(C)cn3)cc2OC(C)C)o1
Basic Information
| ChEMBL ID | CHEMBL1814112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSCIAEYPXLWULZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
6.53
ALogP
9
HBA
4
HBD
139.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 5000.0 | nM | 5.3 | Antileishmanial activity against beta-lactamase transfected Leishmania amazonens... | 21741248 |
| Leishmania donovani | IC50 | = | 31000.0 | nM | 4.51 | Antileishmanial activity against Leishmania donovani axenic amastigotes after 3 ... | 21741248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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