Compound Detail
CHEMBL5088290
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CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
Basic Information
| ChEMBL ID | CHEMBL5088290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPSGQKPZSLFNCS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
21
PK Parameters
3
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
3.95
ALogP
9
HBA
4
HBD
135.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.005 | 14.0 | 2 |
| Galactokinase CHEMBL1293257 | IC50 | 7.32 | 7.3067 | 48.0 | 3 |
| Galactokinase CHEMBL5169202 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8346.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 42025.87 | ng.hr.mL-1 | Mus musculus |
| AUC | 2437.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 2515.49 | ng.hr.mL-1 | Mus musculus |
| AUC | 8398.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 42025.87 | ng.hr.mL-1 | Mus musculus |
| CL | 19.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7020.0 | nM | Mus musculus |
| Cmax | 21860.0 | nM | Mus musculus |
| F | 33.0 | % | Mus musculus |
| T1/2 | 0.2851 | hr | Rattus norvegicus |
| T1/2 | 0.2667 | hr | Rattus norvegicus |
| T1/2 | 0.2167 | hr | Mus musculus |
| T1/2 | 0.7833 | hr | Homo sapiens |
| T1/2 | 0.2333 | hr | Mus musculus |
| T1/2 | 0.7833 | hr | Homo sapiens |
| T1/2 | 0.41 | hr | Mus musculus |
| T1/2 | 2.27 | hr | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 0.67 | hr | Mus musculus |
| Tmax | 1.333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | 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 | = | 50.0 | nM | 7.3 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 50.12 | nM | 7.3 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Unchecked | IC50 | = | 690.0 | nM | 6.16 | Inhibition of recombinant mouse GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 690.0 | nM | 6.16 | Inhibition of mouse GALK1 | 34491744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34491744 | 10.1021/acs.jmedchem.1c00945 | ADMET | 26 |
| 34491744 | 10.1021/acs.jmedchem.1c00945 | Galactokinase | 5 |
| 34491744 | 10.1021/acs.jmedchem.1c00945 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine