Compound Detail
CHEMBL5396377
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COc1ccc(S(=O)(=O)N(C)C[C@H]2O[C@@H](n3cc(C#Cc4cnc5ccccc5c4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
Basic Information
| ChEMBL ID | CHEMBL5396377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMKNTXBNSBSLMX-QWOIFIOOSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
625.7
MW (Da)
1.78
ALogP
12
HBA
3
HBD
189.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL5118 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 0.141 | nM | 9.85 | Inhibition of N-terminal 6His-tagged SARS-CoV nsp14 N7-methyltransferase activit... | 37192550 |
| Replicase polyprotein 1ab | IC50 | = | 0.72 | nM | 9.14 | Inhibition of N-terminal 6His-tagged SARS-CoV 2 nsp14 N7-methyltransferase activ... | 37192550 |
| Unchecked | IC50 | = | 2.7 | nM | 8.57 | Inhibition of N-terminal 6His-tagged MERS-CoV nsp14 N7-methyltransferase activit... | 37192550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37192550 | 10.1016/j.ejmech.2023.115474 | Replicase polyprotein 1ab | 4 |
| 37192550 | 10.1016/j.ejmech.2023.115474 | Unchecked | 4 |
| 37192550 | 10.1016/j.ejmech.2023.115474 | Nonstructural protein 5 | 2 |
| 37192550 | 10.1016/j.ejmech.2023.115474 | mRNA cap guanine-N7 methyltransferase | 2 |
| 37192550 | 10.1016/j.ejmech.2023.115474 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine