Compound Detail
CHEMBL2164929
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Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](/C=C/C(=O)OCc2cn3c(C)cccc3n2)CCC(N)=O)C(C)C)no1
Basic Information
| ChEMBL ID | CHEMBL2164929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXDOHXDBDRTDGS-RDCCYBAYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
2.61
ALogP
10
HBA
4
HBD
200.0
PSA (Ų)
0.10
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Genome polyprotein CHEMBL2396505 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Genome polyprotein | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrat... | 23062551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23062551 | 10.1016/j.bmcl.2012.08.120 | Coxsackievirus B3 | 1 |
| 23062551 | 10.1016/j.bmcl.2012.08.120 | Genome polyprotein | 1 |
Data from ChEMBL 36 via Core Engine