Compound Detail
CHEMBL27953
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Basic Information
| ChEMBL ID | CHEMBL27953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEGPEJKOKNPIHK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
347.3
MW (Da)
0.31
ALogP
8
HBA
1
HBD
116.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.67 | 5.665 | 2150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase HKDC1 | IC50 | = | 2150.0 | nM | 5.67 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 2180.0 | nM | 5.66 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135030 | 10.1021/jm960546p | Rattus norvegicus | 3 |
| 9135030 | 10.1021/jm960546p | ADMET | 2 |
| 28011425 | 10.1016/j.ejmech.2016.12.029 | Indoleamine 2,3-dioxygenase 1 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine