Compound Detail
CHEMBL5564300
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CCOc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
Basic Information
| ChEMBL ID | CHEMBL5564300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUAGXCBDHHZLHU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
7.30
ALogP
6
HBA
2
HBD
83.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN CHEMBL2146312 | IC50 | 5.64 | 5.64 | 2305.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.78 | 4.78 | 16580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1140.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1140.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 520.0 | ng.hr.mL-1 | Mus musculus |
| CL | 90.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3.51 | ug.mL-1 | Mus musculus |
| Cmax | 0.43 | ug.mL-1 | Mus musculus |
| F | 11.43 | % | Mus musculus |
| MRT | 0.1 | hr | Mus musculus |
| T1/2 | 0.17 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 1.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN | IC50 | = | 2305.0 | nM | 5.64 | Inhibition of WRN in human HCT-116 cells | 38295487 |
| SW-620 | IC50 | = | 16580.0 | nM | 4.78 | Cytotoxicity against human SW620 cells incubated for 3 days by CellTiter 96 Aque... | 38295487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38295487 | 10.1016/j.bmc.2024.117588 | ADMET | 14 |
| 38295487 | 10.1016/j.bmc.2024.117588 | HCT-116 | 5 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN | 3 |
| 38295487 | 10.1016/j.bmc.2024.117588 | SW-620 | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Unchecked | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Cytochrome P450 1A2 | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Cytochrome P450 2C9 | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Cytochrome P450 2C19 | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Cytochrome P450 2D6 | 1 |
| 38295487 | 10.1016/j.bmc.2024.117588 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine