Compound Detail
CHEMBL4643116
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CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2cc(F)c(F)cc2[n+]1C.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4643116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLXGKUURJPNSMP-AKAHUDGPSA-M |
| Parent Compound | CHEMBL4651048 |
| Active Moiety | CHEMBL4651048 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.94
ALogP
6
HBA
0
HBD
29.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania orientalis CHEMBL4630671 | IC50 | 7.11 | 7.025 | 77.0 | 2 |
| Leishmania martiniquensis CHEMBL4630669 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania orientalis | IC50 | = | 77.0 | nM | 7.11 | Antileishmanial activity against Leishmania orientalis MHOM/TH/2010/PCM2 axenic ... | 31761725 |
| Leishmania martiniquensis | IC50 | = | 106.0 | nM | 6.97 | Antileishmanial activity against Leishmania martiniquensis MHOM/MQ/92/MAR promas... | 31761725 |
| Leishmania orientalis | IC50 | = | 114.0 | nM | 6.94 | Antileishmanial activity against Leishmania orientalis MHOM/TH/2010/PCM2 promast... | 31761725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31761725 | 10.1016/j.bmc.2019.115187 | Leishmania orientalis | 5 |
| 31761725 | 10.1016/j.bmc.2019.115187 | Leishmania martiniquensis | 3 |
| 31761725 | 10.1016/j.bmc.2019.115187 | J774.A1 | 2 |
Data from ChEMBL 36 via Core Engine