Compound Detail
CHEMBL5090995
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C(=O)NCc2cnn(C)c2)[C@@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
Basic Information
| ChEMBL ID | CHEMBL5090995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTJLSJPIOOTQQU-OAQYLSRUSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
1
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 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galactokinase CHEMBL1293257 | IC50 | 4.93 | 4.9167 | 11749.0 | 3 |
| Galactokinase CHEMBL5169202 | IC50 | 4.51 | 4.51 | 30610.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.51 | 4.51 | 30610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1311 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galactokinase | IC50 | = | 11748.98 | nM | 4.93 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Galactokinase | IC50 | = | 12190.0 | nM | 4.91 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 12190.0 | nM | 4.91 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Unchecked | IC50 | = | 30610.0 | nM | 4.51 | Inhibition of recombinant mouse GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 30610.0 | nM | 4.51 | Inhibition of mouse GALK1 | 34491744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34491744 | 10.1021/acs.jmedchem.1c00945 | Galactokinase | 3 |
Data from ChEMBL 36 via Core Engine