Compound Detail
CHEMBL4066892
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Basic Information
| ChEMBL ID | CHEMBL4066892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXLJUNHCTWSKFY-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
2.69
ALogP
4
HBA
1
HBD
57.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.6
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | EC50 | 6.6 | 6.6 | 251.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubate... | 29485874 |
| Oxidized purine nucleoside triphosphate hydrolase | EC50 | = | 251.19 | nM | 6.6 | Binding affinity to MTH1 in human K562 cells assessed as concentration required ... | 29485874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29485874 | 10.1021/acs.jmedchem.7b01884 | ADMET | 3 |
| 29485874 | 10.1021/acs.jmedchem.7b01884 | Oxidized purine nucleoside triphosphate hydrolase | 2 |
| 29485874 | 10.1021/acs.jmedchem.7b01884 | Liver | 2 |
| 29485874 | 10.1021/acs.jmedchem.7b01884 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine