Compound Detail
CHEMBL4465490
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Nc1ncnc2c1c(SC1CCCC1O)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4465490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAYQYQDTJTYBAY-MTNFPTKESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
-1.75
ALogP
13
HBA
5
HBD
208.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621 | IC50 | 7.7 | 7.58 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... | - |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 35.0 | nM | 7.46 | Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains... | - |
Data from ChEMBL 36 via Core Engine