Compound Detail
CHEMBL1711830
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COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)c2C3=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1711830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTEHDFYFQLMNHH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
638.5
MW (Da)
5.41
ALogP
8
HBA
0
HBD
106.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.37 | 5.1033 | 4270.0 | 3 |
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 4.66 | 4.66 | 21700.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 4.53 | 4.53 | 29300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4270.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 8360.0 | nM | 5.08 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 13700.0 | nM | 4.86 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| 26S proteasome non-ATPase regulatory subunit 14 | IC50 | = | 21700.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... | - |
| Prothrombin | IC50 | = | 29300.0 | nM | 4.53 | PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... | - |
Data from ChEMBL 36 via Core Engine