Compound Detail
CHEMBL1337591
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Basic Information
| ChEMBL ID | CHEMBL1337591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXPLUTCHIGLLEB-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
0.85
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
EC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.35 | 5.34 | 4450.0 | 2 |
| Protein RecA CHEMBL1741171 | EC50 | 5.07 | 5.07 | 8530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase HKDC1 | IC50 | = | 4450.0 | nM | 5.35 | PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain... | - |
| Hexokinase HKDC1 | IC50 | = | 4710.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Protein RecA | EC50 | = | 8530.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
Data from ChEMBL 36 via Core Engine