Compound Detail
CHEMBL4099434
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O=C(NCCc1ccco1)c1cnc2c(SSc3cccc4cc(C(=O)NCCc5ccco5)cnc34)cccc2c1
Basic Information
| ChEMBL ID | CHEMBL4099434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDHYTMBLBWAKCL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
6.71
ALogP
8
HBA
2
HBD
110.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 5.92 | 5.885 | 1200.0 | 2 |
| STAM-binding protein CHEMBL4105848 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| COP9 signalosome complex subunit 5 CHEMBL4105809 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 26S proteasome non-ATPase regulatory subunit 14 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... | 28191850 |
| 26S proteasome non-ATPase regulatory subunit 14 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... | 28191850 |
| STAM-binding protein | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluoresce... | 28191850 |
| COP9 signalosome complex subunit 5 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 h... | 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