Compound Detail
CHEMBL4544781
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Basic Information
| ChEMBL ID | CHEMBL4544781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSXKATMUCWUUFZ-JBBNEOJLSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
301.2
MW (Da)
-1.07
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.89
IC50 2 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chikungunya virus CHEMBL4296563 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.89 | 6.63 | 130.0 | 3 |
| NS5 CHEMBL4523952 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 5.97 | 5.97 | 1060.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 130.0 | nM | 6.89 | Inhibition of RNA-dependent RNA polymerase in CHIKV LS3 infected in African gree... | 31244113 |
| Chikungunya virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against CHIKV LS3 infected in African green monkey Vero E6 ce... | 31841728 |
| Unchecked | EC50 | = | 200.0 | nM | 6.7 | Inhibition of RNA-dependent RNA polymerase in MERS-CoV EMC/2012 infected in Afri... | 31244113 |
| NS5 | EC50 | = | 260.0 | nM | 6.58 | Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African gr... | 31244113 |
| Unchecked | EC50 | = | 500.0 | nM | 6.3 | Inhibition of RNA-dependent RNA polymerase in SARS-CoV Frankfurt1 infected in Af... | 31244113 |
| Adenosylhomocysteinase | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 ... | 31244113 |
| Adenosylhomocysteinase | IC50 | = | 1060.0 | nM | 5.97 | Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 ... | 31841728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Unchecked | 7 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Vero | 2 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Adenosylhomocysteinase | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Vero C1008 | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | NS5 | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Chikungunya virus | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Zika virus | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | SARS-CoV | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Middle East respiratory syndrome-related coronavirus | 1 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | No relevant target | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | Adenosylhomocysteinase | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | Chikungunya virus | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | Vero C1008 | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | Middle East respiratory syndrome-related coronavirus | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | SARS-CoV | 1 |
| 31841728 | 10.1016/j.ejmech.2019.111956 | Zika virus | 1 |
Data from ChEMBL 36 via Core Engine