Compound Detail
CHEMBL1814139
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CC(=O)Nc1nc(C(=N)Nc2ccc(-c3ccc(-c4ccc(NC(=N)c5csc(NC(C)=O)n5)cc4OC(C)C)o3)c(OC(C)C)c2)cs1
Basic Information
| ChEMBL ID | CHEMBL1814139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPMWYTLTVJHDMJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
700.9
MW (Da)
7.89
ALogP
11
HBA
6
HBD
187.3
PSA (Ų)
0.06
QED
4
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 220.0 | nM | 6.66 | 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