Compound Detail
CHEMBL5412023
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[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)c(C)c3)n2-c2cccnc2)C1([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL5412023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJGTUKMAJVCBIS-FYTHAERESA-N |
| Parent Compound | CHEMBL2311578 |
| Active Moiety | CHEMBL2311578 |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
5.65
ALogP
8
HBA
0
HBD
87.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.6
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 47.0 | nM | 7.33 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 2500.0 | nM | 5.6 | Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ... | 37465292 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37465292 | 10.1021/acsmedchemlett.3c00163 | Transitional endoplasmic reticulum ATPase | 2 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | No relevant target | 1 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine