Compound Detail
CHEMBL4096289
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COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL4096289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYXAKFRTGXTCTG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
646.8
MW (Da)
7.46
ALogP
8
HBA
2
HBD
102.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COP9 signalosome complex subunit 5 CHEMBL4105809 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| STAM-binding protein CHEMBL4105848 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COP9 signalosome complex subunit 5 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 h... | 28191850 |
| STAM-binding protein | IC50 | = | 600.0 | nM | 6.22 | Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluoresce... | 28191850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28191850 | 10.1021/acs.jmedchem.6b01379 | 26S proteasome non-ATPase regulatory subunit 14 | 2 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | COP9 signalosome complex subunit 5 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | STAM-binding protein | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine