Compound Detail
CHEMBL5407869
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[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2nnc(COc3cc(F)c(C#CCOC(=O)NC4CCN(C)CC4)cc3F)n2-c2cccnc2)C1([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL5407869 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVOGNLQAUBMVLW-OAGNVVAASA-N |
| Parent Compound | CHEMBL5499040 |
| Active Moiety | CHEMBL5499040 |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
4.73
ALogP
9
HBA
1
HBD
94.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
EC50 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 6.19 | 6.19 | 640.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 9.7 | nM | 8.01 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 640.0 | nM | 6.19 | Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ... | 37465292 |
| HCT-116 | IC50 | = | 1370.0 | nM | 5.86 | 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 | 5 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | ADMET | 1 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | No relevant target | 1 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine