Compound Detail
CHEMBL2322194
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NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2322194 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQGFWBQRVLPCIX-QXGSTGNESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
1.30
ALogP
8
HBA
3
HBD
130.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit CHEMBL2016431 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Ubiquitin-like modifier-activating enzyme 6 CHEMBL2321622 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| SUMO-activating enzyme subunit 1 CHEMBL1615388 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NEDD8-activating enzyme E1 regulatory subunit | IC50 | = | 4.7 | nM | 8.33 | Inhibition of NAE (unknown origin) | 23360215 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of UAE (unknown origin) | 23360215 |
| Ubiquitin-like modifier-activating enzyme 6 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of UBA6 (unknown origin) | 23360215 |
| SUMO-activating enzyme subunit 1 | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of SAE (unknown origin) | 23360215 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29438612 | 10.1021/acs.jmedchem.7b01455 | DCN1-like protein 1 | 6 |
| 23360215 | 10.1021/jm301420b | SUMO-activating enzyme subunit 1 | 1 |
| 23360215 | 10.1021/jm301420b | Ubiquitin-like modifier-activating enzyme ATG7 | 1 |
| 23360215 | 10.1021/jm301420b | Ubiquitin-like modifier-activating enzyme 6 | 1 |
| 23360215 | 10.1021/jm301420b | NEDD8-activating enzyme E1 regulatory subunit | 1 |
| 23360215 | 10.1021/jm301420b | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine