Compound Detail
CHEMBL4550475
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Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL4550475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMXDILQQJLNYAP-PLWWYIFASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.3
MW (Da)
-1.17
ALogP
11
HBA
3
HBD
177.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
EC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 CHEMBL2321621 | IC50 | 7.7 | 7.2175 | 20.0 | 4 |
| NCI-H1650 CHEMBL1075518 | EC50 | 4.74 | 4.74 | 18300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 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... | - |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... | 32912429 |
| Ubiquitin-like modifier-activating enzyme ATG7 | IC50 | = | 453.0 | nM | 6.34 | Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... | 32912429 |
| NCI-H1650 | EC50 | = | 18300.0 | nM | 4.74 | 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 | 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