Compound Detail
CHEMBL4543856
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Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4543856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPIQMHCQPHVWIF-CNEMSGBDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
-0.29
ALogP
12
HBA
4
HBD
188.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621 | IC50 | 7.75 | 7.25 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... | 32912429 |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 178.0 | nM | 6.75 | Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... | 32912429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32912429 | 10.1016/j.bmc.2020.115681 | Ubiquitin-like modifier-activating enzyme ATG7 | 2 |
| 32912429 | 10.1016/j.bmc.2020.115681 | NCI-H1650 | 1 |
| 32912429 | 10.1016/j.bmc.2020.115681 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine