Compound Detail
CHEMBL5562196
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COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3cnccc3C)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5562196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COEFGJCCEZMZQA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
6.24
ALogP
7
HBA
2
HBD
110.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 2 CHEMBL1293227 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 8 CHEMBL2157854 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 2 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherich... | 38452725 |
| MCF7 | IC50 | = | 5300.0 | nM | 5.28 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38452725 |
| Ubiquitin carboxyl-terminal hydrolase 8 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin... | 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