Compound Detail
CHEMBL4541864
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Basic Information
| ChEMBL ID | CHEMBL4541864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKSVOVRMDGWNBK-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
213.2
MW (Da)
2.76
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Kd 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | Kd | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.17 | 10'5/M | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escheric... | 31077996 |
| Oxidized purine nucleoside triphosphate hydrolase | Kd | = | 2400.0 | nM | 5.62 | Binding affinity to recombinant His-tagged MTH1 (unknown origin) expressed in Es... | 31077996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31077996 | 10.1016/j.ejmech.2019.04.037 | Oxidized purine nucleoside triphosphate hydrolase | 4 |
Data from ChEMBL 36 via Core Engine