Compound Detail
CHEMBL1313101
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Basic Information
| ChEMBL ID | CHEMBL1313101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIKWXLXBZBWITR-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
260.2
MW (Da)
3.06
ALogP
4
HBA
1
HBD
85.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.71
EC50 3 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.71 | 6.71 | 195.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 5.95 | 5.95 | 1132.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.73 | 5.29 | 1873.0 | 2 |
| Jurkat CHEMBL397 | IC50 | 5.16 | 5.16 | 6860.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.41 | 4.37 | 38600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 195.0 | nM | 6.71 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 1132.0 | nM | 5.95 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 1873.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Jurkat | IC50 | = | 6860.0 | nM | 5.16 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... | - |
| Unchecked | EC50 | = | 14172.0 | nM | 4.85 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| HEK293 | IC50 | = | 38600.0 | nM | 4.41 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... | - |
| HEK293 | IC50 | = | 47300.0 | nM | 4.33 | PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... | - |
Data from ChEMBL 36 via Core Engine