Compound Detail
CHEMBL1345979
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Basic Information
| ChEMBL ID | CHEMBL1345979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGJWTYFTQNHSEK-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
149.2
MW (Da)
2.20
ALogP
1
HBA
1
HBD
12.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.31
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.31 | 5.555 | 487.0 | 2 |
| Heat shock factor protein 1 CHEMBL5313 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.78 | 5.78 | 1660.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL4143 | IC50 | 4.83 | 4.83 | 14931.3 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Hexokinase-1 CHEMBL2688 | EC50 | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 487.0 | nM | 6.31 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Heat shock factor protein 1 | EC50 | = | 790.0 | nM | 6.1 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Protein RecA | EC50 | = | 1660.0 | nM | 5.78 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Calpain-2 catalytic subunit | IC50 | = | 14931.27 | nM | 4.83 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... | - |
| Unchecked | EC50 | = | 15784.0 | nM | 4.8 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Hexokinase HKDC1 | EC50 | = | 18000.0 | nM | 4.75 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
| Hexokinase-1 | EC50 | = | 19300.0 | nM | 4.71 | PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... | - |
Data from ChEMBL 36 via Core Engine