Compound Detail
CHEMBL5523555
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COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3ccc(C)s3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5523555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBZWMDFNFBLUSS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
6.91
ALogP
7
HBA
2
HBD
97.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 8 CHEMBL2157854 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Ubiquitin carboxyl-terminal hydrolase 2 CHEMBL1293227 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 60824.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 91462.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 19144.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20520.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.9667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 36.63 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.572 | ug.mL-1 | Rattus norvegicus |
| F | 2.2 | % | Rattus norvegicus |
| MRT | 22.5 | hr | Rattus norvegicus |
| MRT | 10.98 | hr | Rattus norvegicus |
| T1/2 | 20.0 | hr | Rattus norvegicus |
| T1/2 | 6.14 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
| Vd | 1.548 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin carboxyl-terminal hydrolase 8 | IC50 | = | 520.0 | nM | 6.28 | Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin... | 38452725 |
| Ubiquitin carboxyl-terminal hydrolase 2 | IC50 | = | 890.0 | nM | 6.05 | Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherich... | 38452725 |
| MCF7 | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38452725 |
| MCF-10A | IC50 | = | 20400.0 | nM | 4.69 | Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth i... | 38452725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38452725 | 10.1016/j.ejmech.2024.116275 | ADMET | 20 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | MCF7 | 17 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | Ubiquitin carboxyl-terminal hydrolase 2 | 3 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | 4T1 | 3 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | Ubiquitin carboxyl-terminal hydrolase 8 | 2 |
| 38452725 | 10.1016/j.ejmech.2024.116275 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine