Compound Detail
CHEMBL4577235
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CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4577235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSULIUAOMXPISB-RPKMEZRRSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
-2.03
ALogP
12
HBA
4
HBD
188.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.85
EC50 1 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621 | IC50 | 7.85 | 7.1 | 14.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NCI-H1650 CHEMBL1075518 | EC50 | 5.81 | 5.81 | 1540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... | 32912429 |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... | 32912429 |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 431.0 | nM | 6.37 | Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... | 32912429 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Induction of autophagy in human H4 cells assessed as decrease in LC3B spot area ... | 32912429 |
| NCI-H1650 | EC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against human H1650 cells assessed as reduction in ce... | 32912429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32912429 | 10.1016/j.bmc.2020.115681 | Ubiquitin-like modifier-activating enzyme ATG7 | 3 |
| 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