Compound Detail
CHEMBL5089409
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CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(-c3cnc(C)nc3)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
Basic Information
| ChEMBL ID | CHEMBL5089409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBOMMOKDDGLBNX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
613.0
MW (Da)
5.50
ALogP
10
HBA
4
HBD
167.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galactokinase CHEMBL1293257 | IC50 | 6.96 | 6.9567 | 110.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galactokinase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Galactokinase | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human GALK1 using galactose as substrate incubated for... | 34491744 |
| Galactokinase | IC50 | = | 112.2 | nM | 6.95 | 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 ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34491744 | 10.1021/acs.jmedchem.1c00945 | Galactokinase | 2 |
Data from ChEMBL 36 via Core Engine