Compound Detail
CHEMBL1583585
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CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL1583585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVIYIMOETDFMSK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1197775 |
| Active Moiety | CHEMBL1197775 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
3.95
ALogP
2
HBA
0
HBD
13.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.05
IC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.05 | 5.72 | 9.0 | 4 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 5.78 | 5.78 | 1657.0 | 1 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 5.06 | 5.06 | 8757.0 | 1 |
| Tegument protein VP16 CHEMBL4218 | IC50 | 4.08 | 4.08 | 84139.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 9.0 | nM | 8.05 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... | - |
| Unchecked | EC50 | = | 491.0 | nM | 6.31 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 1657.0 | nM | 5.78 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| COUP transcription factor 2 | IC50 | = | 8757.0 | nM | 5.06 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
| Unchecked | EC50 | = | 32326.0 | nM | 4.49 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Tegument protein VP16 | IC50 | = | 84139.0 | nM | 4.08 | PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... | - |
| Unchecked | EC50 | = | 93750.0 | nM | 4.03 | PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... | - |
Data from ChEMBL 36 via Core Engine