Compound Detail
CHEMBL4100994
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Basic Information
| ChEMBL ID | CHEMBL4100994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VALHNLZUZSNADP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
175.3
MW (Da)
2.83
ALogP
2
HBA
1
HBD
12.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| COP9 signalosome complex subunit 5 CHEMBL4105809 | IC50 | 5.15 | 5.15 | 7100.0 | 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 | = | 1600.0 | nM | 5.8 | Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity ... | 28191850 |
| HCT-116 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human HCT116 cells after 72 hrs by Cell Titer... | 28191850 |
| COP9 signalosome complex subunit 5 | IC50 | = | 7100.0 | nM | 5.15 | 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 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | HCT-116 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | COP9 signalosome complex subunit 5 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | Carbonic anhydrase 2 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | 72 kDa type IV collagenase | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | Histone deacetylase 6 | 1 |
| 28191850 | 10.1021/acs.jmedchem.6b01379 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine