Compound Detail
CHEMBL1813919
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COC(=O)[C@H](N)CCOc1cc(NC(=N)c2ccccn2)ccc1-c1ccc(-c2ccc(NC(=N)c3ccccn3)cc2OCC[C@H](N)C(=O)OC)s1
Basic Information
| ChEMBL ID | CHEMBL1813919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTGQDHGSCMTPU-HNRBIFIRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
736.9
MW (Da)
5.29
ALogP
13
HBA
6
HBD
220.6
PSA (Ų)
0.04
QED
4
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 5500.0 | nM | 5.26 | Antileishmanial activity against beta-lactamase transfected Leishmania amazonens... | 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