Compound Detail
CHEMBL5569532
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CCc1sc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL5569532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXVCJTOPJIDUPH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.70
ALogP
7
HBA
2
HBD
117.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 4.51 | 4.51 | 30830.0 | 1 |
| Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN CHEMBL2146312 | IC50 | 4.3 | 4.3 | 49630.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.3 | 4.3 | 49630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 30830.0 | nM | 4.51 | Cytotoxicity against human SW620 cells incubated for 3 days by CellTiter 96 Aque... | 38295487 |
| HCT-116 | IC50 | = | 49630.0 | nM | 4.3 | Cytotoxicity against human HCT-116 cells incubated for 3 days by CellTiter 96 Aq... | 38295487 |
| Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN | IC50 | = | 49630.0 | nM | 4.3 | Inhibition of WRN in human HCT-116 cells | 38295487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295487 | 10.1016/j.bmc.2024.117588 | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN | 5 |
| 38295487 | 10.1016/j.bmc.2024.117588 | HCT-116 | 2 |
| 38295487 | 10.1016/j.bmc.2024.117588 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine