Compound Detail
CHEMBL296880
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Basic Information
| ChEMBL ID | CHEMBL296880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRBAWOBXAHMXLX-SLYZXXNYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
-0.08
ALogP
6
HBA
3
HBD
97.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.21
Ki 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Adenosylhomocysteinase CHEMBL2389 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | Ki | = | 90.0 | nM | 7.05 | Inhibition against bovine-liver S-Adenosyl-homocysteine (AdoHcy) hydrolase | 3411600 |
| Adenosylhomocysteinase | IC50 | = | 61000.0 | nM | 4.21 | Evaluated for the 50% inhibition of S-Adenosyl-homocysteine (AdoHcy) hydrolase L... | 3411600 |
| Vaccinia virus | IC50 | = | 70000.0 | nM | 4.16 | Evaluated for 50% plaque inhibition of vaccinia virus replication in murine L929... | 3411600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3411600 | 10.1021/jm00117a011 | Adenosylhomocysteinase | 3 |
| 3411600 | 10.1021/jm00117a011 | Vaccinia virus | 1 |
Data from ChEMBL 36 via Core Engine