Compound Detail
CHEMBL5075869
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CC1=C(C(=O)NCc2cnn(C)c2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
Basic Information
| ChEMBL ID | CHEMBL5075869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTJLSJPIOOTQQU-NRFANRHFSA-N |
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
3.81
ALogP
9
HBA
4
HBD
135.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galactokinase CHEMBL1293257 | IC50 | 6.92 | 6.9 | 120.2 | 3 |
| Galactokinase CHEMBL5169202 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3152 | hr | Rattus norvegicus |
| T1/2 | 0.1167 | hr | Mus musculus |
| T1/2 | 0.6167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galactokinase | IC50 | = | 120.23 | nM | 6.92 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Galactokinase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Unchecked | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of recombinant mouse GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 1580.0 | nM | 5.8 | 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