Compound Detail
CHEMBL299961
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Basic Information
| ChEMBL ID | CHEMBL299961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQPALADHFYHEHK-JKMUOGBPSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
233.2
MW (Da)
-0.76
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.06
Ki 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosylhomocysteinase CHEMBL2664 | Ki | 7.39 | 7.35 | 41.0 | 2 |
| Adenosylhomocysteinase CHEMBL2664 | IC50 | 6.06 | 5.4325 | 877.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosylhomocysteinase | Ki | = | 41.0 | nM | 7.39 | Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase | 3346868 |
| Adenosylhomocysteinase | Ki | = | 49.0 | nM | 7.31 | Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (Ad... | 1588558 |
| Adenosylhomocysteinase | IC50 | = | 877.0 | nM | 6.06 | Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine ... | 24813734 |
| Adenosylhomocysteinase | IC50 | = | 4125.0 | nM | 5.38 | Inhibition of recombinant human AHCY using SAH as substrate assessed as formatio... | 24813734 |
| Adenosylhomocysteinase | IC50 | = | 5830.0 | nM | 5.23 | Inhibition of human placental AdoHcy hydrolase expressed in Escherichia coli JM1... | 21226494 |
| Adenosylhomocysteinase | IC50 | = | 8700.0 | nM | 5.06 | In vitro inhibitory activity against recombinant S-adenosyl-L-homocysteine hydro... | 15080985 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1908523 | 10.1021/jm00112a039 | Adenosylhomocysteinase | 5 |
| 3346868 | 10.1021/jm00398a002 | Adenosylhomocysteinase | 3 |
| 1588558 | 10.1021/jm00088a013 | Adenosylhomocysteinase | 2 |
| 17845853 | 10.1016/j.bmc.2007.08.029 | Adenosylhomocysteinase | 2 |
| 17845853 | 10.1016/j.bmc.2007.08.029 | Unchecked | 2 |
| 21226494 | 10.1021/jm1010836 | Adenosylhomocysteinase | 2 |
| 24813734 | 10.1016/j.bmcl.2014.04.034 | Adenosylhomocysteinase | 2 |
| 15080985 | 10.1016/j.bmcl.2004.02.039 | Adenosylhomocysteinase | 1 |
| 1588558 | 10.1021/jm00088a013 | Unchecked | 1 |
| 8809173 | 10.1021/jm960145+ | Vesicular stomatitis virus | 1 |
| 8809173 | 10.1021/jm960145+ | Measles morbillivirus | 1 |
| 8809173 | 10.1021/jm960145+ | Mumps virus | 1 |
| 8809173 | 10.1021/jm960145+ | Vero | 1 |
Data from ChEMBL 36 via Core Engine