Compound Detail
CHEMBL4763327
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Basic Information
| ChEMBL ID | CHEMBL4763327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSILWVXKFRDCIL-UHFFFAOYSA-N |
1
Targets
3
Activities
3
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
1.23
ALogP
7
HBA
2
HBD
94.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.82
IC50 1 meas. best 6.27
Kd 1 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | Kd | 6.36 | 6.36 | 440.0 | 1 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 6.27 | 6.27 | 536.0 | 1 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
| F | 31.0 | % | Rattus norvegicus |
| Fu | 0.11 | - | Homo sapiens |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | Kd | = | 440.0 | nM | 6.36 | Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues... | 26878898 |
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 536.0 | nM | 6.27 | Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated f... | 26878898 |
| Oxidized purine nucleoside triphosphate hydrolase | EC50 | = | 1500.0 | nM | 5.82 | Binding affinity to MTH1 in human K562 cells assessed as thermal stabilization p... | 26878898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26878898 | 10.1021/acs.jmedchem.5b01760 | ADMET | 7 |
| 26878898 | 10.1021/acs.jmedchem.5b01760 | Oxidized purine nucleoside triphosphate hydrolase | 3 |
| 26878898 | 10.1021/acs.jmedchem.5b01760 | No relevant target | 1 |
| 26878898 | 10.1021/acs.jmedchem.5b01760 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine