Compound Detail
CHEMBL5078166
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CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)[C@H](c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
Basic Information
| ChEMBL ID | CHEMBL5078166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNBHDSUSGZJOGE-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
0
Publications
0
Known Names
Molecular Properties
532.0
MW (Da)
4.49
ALogP
9
HBA
5
HBD
167.8
PSA (Ų)
0.23
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galactokinase CHEMBL1293257 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1410.0 | 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 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr ... | - |
| Unchecked | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of recombinant mouse GALK1 using ATP as substrate incubated for 1 hr ... | - |
Data from ChEMBL 36 via Core Engine