Compound Detail
CHEMBL5073602
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CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
Basic Information
| ChEMBL ID | CHEMBL5073602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYXWIOZZAOICJH-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.0
MW (Da)
4.43
ALogP
9
HBA
4
HBD
135.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.66 | 6.935 | 22.0 | 2 |
| Galactokinase CHEMBL1293257 | IC50 | 7.32 | 7.31 | 48.0 | 3 |
| Galactokinase CHEMBL5169202 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2346 | hr | Rattus norvegicus |
| T1/2 | 0.2333 | hr | Mus musculus |
| T1/2 | 0.1333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human GALK1 K252A/E253A double mutant | - |
| Galactokinase | IC50 | = | 48.0 | nM | 7.32 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Galactokinase | IC50 | = | 48.98 | nM | 7.31 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Galactokinase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Unchecked | IC50 | = | 610.0 | nM | 6.21 | Inhibition of recombinant mouse GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 610.0 | nM | 6.21 | Inhibition of mouse GALK1 | 34491744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34491744 | 10.1021/acs.jmedchem.1c00945 | Galactokinase | 3 |
| 34491744 | 10.1021/acs.jmedchem.1c00945 | ADMET | 3 |
| 34491744 | 10.1021/acs.jmedchem.1c00945 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine