Compound Detail
CHEMBL567684
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CCn1c(=O)/c(=C/C=c2\nc3c(o2)=CC=CN3C)s/c1=C\c1sc2ccccc2[n+]1C.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL567684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBYJYHWCBJGQKI-OHPRDNIHSA-M |
| Parent Compound | CHEMBL1197332 |
| Active Moiety | CHEMBL1197332 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
0.79
ALogP
7
HBA
0
HBD
55.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.17 | 6.17 | 677.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 677.0 | nM | 6.17 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 19894726 |
| L6 | IC50 | = | 27200.0 | nM | 4.57 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar blue assay | 19894726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20970347 | 10.1016/j.bmc.2010.09.054 | Plasmodium berghei | 7 |
| 20970347 | 10.1016/j.bmc.2010.09.054 | ADMET | 3 |
| 19894726 | 10.1021/jm9013086 | ADMET | 1 |
| 19894726 | 10.1021/jm9013086 | L6 | 1 |
| 19894726 | 10.1021/jm9013086 | Leishmania donovani | 1 |
| 20970347 | 10.1016/j.bmc.2010.09.054 | Mus musculus | 1 |
| 20970347 | 10.1016/j.bmc.2010.09.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine