Compound Detail
CHEMBL5399073
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
CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL5399073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLJRMQXDMKAJCA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
4.89
ALogP
9
HBA
1
HBD
94.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t... | - |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 360.0 | nM | 6.44 | Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ... | 37465292 |
| HCT-116 | IC50 | = | 730.0 | nM | 6.14 | 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 | 6 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine