Compound Detail
CHEMBL5409286
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Cc1cc(OCc2nnc(SC3C=CCCC3)n2-c2cccnc2)ccc1C#CCOC(=O)N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5409286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUVLEQMPWZEMCZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.49
ALogP
9
HBA
0
HBD
85.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
EC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.62 | 5.62 | 2400.0 | 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 | = | 29.0 | nM | 7.54 | Inhibition of p97 (unknown origin) ATPase activity by Biomol Green Reagent based... | 37465292 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Biomol Green Assay: Biomol Green (Enzo) is a bioluminescent, homogeneous assay t... | - |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 1800.0 | nM | 5.75 | Inhibition of p97 in human HeLa cells expressing UbG76V-GFP/ODD-Luc assessed as ... | 37465292 |
| HCT-116 | IC50 | = | 2400.0 | nM | 5.62 | 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 | ADMET | 1 |
| 37465292 | 10.1021/acsmedchemlett.3c00163 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine