Compound Detail
CHEMBL5399688
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Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5399688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUIQSHMOOUVCRD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.7
MW (Da)
5.82
ALogP
8
HBA
0
HBD
87.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.03
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 6.03 | 6.03 | 940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 34.0 | nM | 7.47 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 940.0 | nM | 6.03 | 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