Compound Detail
CHEMBL2115462
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Basic Information
| ChEMBL ID | CHEMBL2115462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFSGVDMIBZBPPJ-QCFOWSJWSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
-1.37
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 8.1 | 6.9867 | 8.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes | 2842505 |
| Unchecked | EC50 | = | 200.0 | nM | 6.7 | Inhibition of RNA-dependent RNA polymerase in MERS-CoV EMC/2012 infected in Afri... | 31244113 |
| Adenosylhomocysteinase | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 ... | 31244113 |
| Adenosylhomocysteinase | IC50 | = | 370.0 | nM | 6.43 | 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 | 4 |
| 2842505 | 10.1021/jm00117a021 | Human alphaherpesvirus 1 | 2 |
| 2842505 | 10.1021/jm00117a021 | Human alphaherpesvirus 2 | 2 |
| 2842505 | 10.1021/jm00117a021 | Vaccinia virus | 2 |
| 31244113 | 10.1021/acs.jmedchem.9b00781 | Vero | 2 |
| 2842505 | 10.1021/jm00117a021 | HEp-2 | 1 |
| 2842505 | 10.1021/jm00117a021 | Adenosylhomocysteinase | 1 |
| 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 |
| 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