Compound Detail
CHEMBL5523445
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O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5523445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIDXFDSHXVNPJV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
6.94
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 2 CHEMBL1293227 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 8 CHEMBL2157854 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherich... | 38452725 |
| Ubiquitin carboxyl-terminal hydrolase 8 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin... | 38452725 |
| MCF7 | IC50 | = | 5500.0 | nM | 5.26 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38452725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38452725 | 10.1016/j.ejmech.2024.116275 | Ubiquitin carboxyl-terminal hydrolase 2 | 1 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | Ubiquitin carboxyl-terminal hydrolase 8 | 1 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine