Compound Detail
CHEMBL584818
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CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL584818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMGQUXRRMJTJRK-ZXJYVZQYSA-M |
| Parent Compound | CHEMBL1197284 |
| Active Moiety | CHEMBL1197284 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
3.80
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.96 | 7.205 | 11.0 | 2 |
| Leishmania orientalis CHEMBL4630671 | IC50 | 7.1 | 7.04 | 80.0 | 2 |
| Leishmania martiniquensis CHEMBL4630669 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 11.0 | nM | 7.96 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 19894726 |
| Leishmania orientalis | IC50 | = | 80.0 | nM | 7.1 | Antileishmanial activity against Leishmania orientalis MHOM/TH/2010/PCM2 axenic ... | 31761725 |
| Leishmania martiniquensis | IC50 | = | 85.0 | nM | 7.07 | Antileishmanial activity against Leishmania martiniquensis MHOM/MQ/92/MAR promas... | 31761725 |
| Leishmania orientalis | IC50 | = | 104.0 | nM | 6.98 | Antileishmanial activity against Leishmania orientalis MHOM/TH/2010/PCM2 promast... | 31761725 |
| Leishmania donovani | IC50 | = | 353.0 | nM | 6.45 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 infected in ... | 19894726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19894726 | 10.1021/jm9013086 | Leishmania donovani | 7 |
| 31761725 | 10.1016/j.bmc.2019.115187 | Leishmania orientalis | 5 |
| 31761725 | 10.1016/j.bmc.2019.115187 | Leishmania martiniquensis | 4 |
| 31761725 | 10.1016/j.bmc.2019.115187 | J774.A1 | 2 |
| 19894726 | 10.1021/jm9013086 | L6 | 1 |
| 19894726 | 10.1021/jm9013086 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine