Compound Detail
CHEMBL4570428
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Basic Information
| ChEMBL ID | CHEMBL4570428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFVBFJXXXHHBSP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
279.1
MW (Da)
3.29
ALogP
4
HBA
1
HBD
56.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.69
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| U2OS CHEMBL615023 | EC50 | 4.69 | 4.69 | 20323.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.17 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 86.0 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | Rattus norvegicus |
| Vd | 2.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia c... | 32184970 |
| U2OS | EC50 | = | 20323.0 | nM | 4.69 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... | 32184970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184970 | 10.1021/acsmedchemlett.9b00420 | ADMET | 6 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | Oxidized purine nucleoside triphosphate hydrolase | 2 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | U2OS | 2 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | No relevant target | 2 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | Cytochrome P450 | 1 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 32184970 | 10.1021/acsmedchemlett.9b00420 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine