Compound Detail
CHEMBL5426088
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)NC1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5426088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMUNBXUQWNCTNG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.92
ALogP
9
HBA
1
HBD
94.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.64
EC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 23.0 | nM | 7.64 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 820.0 | nM | 6.09 | Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ... | 37465292 |
| HCT-116 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 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 | 2 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | ADMET | 1 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine