Compound Detail
CHEMBL1312953
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CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL1312953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTMMPFWZPRLMLK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL600322 |
| Active Moiety | CHEMBL600322 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
329.9
MW (Da)
4.97
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.84 | 6.065 | 146.0 | 4 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 5.5 | 5.5 | 3148.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 146.0 | nM | 6.84 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... | - |
| Unchecked | EC50 | = | 197.0 | nM | 6.71 | PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 3148.0 | nM | 5.5 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 3292.0 | nM | 5.48 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Unchecked | EC50 | = | 5943.0 | nM | 5.23 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
Data from ChEMBL 36 via Core Engine