Compound Detail
CHEMBL4868791
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCC(=O)O)CCc2ccccc2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4868791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPFKXVRNNUUVMN-CIVUBGFFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
0.44
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine N-methyltransferase CHEMBL4523295 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.86 | 12500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine N-methyltransferase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferas... | 34257831 |
| Unchecked | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of MTase activity of N-terminal 6XHis-tagged SARS-CoV-2 NSP14 express... | 34257831 |
| Unchecked | IC50 | = | 15300.0 | nM | 4.82 | Inhibition of MTase activity of N-terminal 6XHis-tagged SARS-CoV-2 Wuhan-Hu-1 NS... | 34257831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34257831 | 10.1021/acsmedchemlett.1c00140 | Unchecked | 3 |
| 34257831 | 10.1021/acsmedchemlett.1c00140 | ADMET | 2 |
| 34257831 | 10.1021/acsmedchemlett.1c00140 | Glycine N-methyltransferase | 1 |
| 34257831 | 10.1021/acsmedchemlett.1c00140 | HepG2 | 1 |
| 34257831 | 10.1021/acsmedchemlett.1c00140 | A549 | 1 |
Data from ChEMBL 36 via Core Engine