Compound Detail
CHEMBL4870702
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cn2cc(CCC(=O)O)nn2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4870702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIHZOVZRHFMWMJ-PMXXHBEXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
-1.66
ALogP
12
HBA
4
HBD
187.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine N-methyltransferase CHEMBL4523295 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.295 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine N-methyltransferase | IC50 | = | 1150.0 | nM | 5.94 | Inhibition of N-terminal His-tagged human recombinant Glycine-N-methyltransferas... | 34257831 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of MTase activity of N-terminal 6XHis-tagged SARS-CoV-2 Wuhan-Hu-1 NS... | 34257831 |
| Unchecked | IC50 | = | 6480.0 | nM | 5.19 | Inhibition of MTase activity of N-terminal 6XHis-tagged SARS-CoV-2 NSP14 express... | 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