Compound Detail
CHEMBL5416704
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CN1CCC(NC(=O)OCC#Cc2cc(F)c(OCc3nnc(SC4C=CCCC4)n3-c3cccnc3)cc2F)CC1
Basic Information
| ChEMBL ID | CHEMBL5416704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBCFFJLDKVTSPF-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
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 8.1
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 8.1 | 8.1 | 7.9 | 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 | 6.07 | 6.07 | 850.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 7.9 | nM | 8.1 | 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 | = | 850.0 | nM | 6.07 | 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 | 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