Compound Detail
CHEMBL5281395
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Basic Information
| ChEMBL ID | CHEMBL5281395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWOFHSCQDREXBV-CQSZACIVSA-N |
1
Targets
2
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
329.5
MW (Da)
3.18
ALogP
4
HBA
1
HBD
59.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Deoxyhypusine synthase CHEMBL4415 | IC50 | 8.04 | 7.6 | 9.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13.1 | ng.hr.mL-1 | Mus musculus |
| CL | 44.0 | mL.min-1.g-1 | Mus musculus |
| CL | 149.42 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 14.57 | nM | Mus musculus |
| F | 11.7 | % | Mus musculus |
| MRT | 2.46 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Deoxyhypusine synthase | IC50 | = | 9.2 | nM | 8.04 | Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV ... | 34345355 |
| Deoxyhypusine synthase | IC50 | = | 69.0 | nM | 7.16 | Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV ... | 34345355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34345355 | 10.1021/acsmedchemlett.0c00331 | ADMET | 7 |
| 34345355 | 10.1021/acsmedchemlett.0c00331 | Deoxyhypusine synthase | 2 |
Data from ChEMBL 36 via Core Engine