Compound Detail
CHEMBL1421559
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Basic Information
| ChEMBL ID | CHEMBL1421559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXCHHPMETQQPRQ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
350.8
MW (Da)
4.52
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.95
EC50 2 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.63 | 5.605 | 2360.0 | 2 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.22 | 5.22 | 6050.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.05 | 4.725 | 8830.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1120.0 | nM | 5.95 | PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... | - |
| Unchecked | EC50 | = | 2360.0 | nM | 5.63 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 2628.0 | nM | 5.58 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 6050.0 | nM | 5.22 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Hexokinase HKDC1 | IC50 | = | 8830.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Hexokinase HKDC1 | IC50 | = | 40000.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine