Compound Detail
CHEMBL461969
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CN(CCC(N)=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL461969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYJDJMXFIWROBW-HOLUKZPASA-N |
| Parent Compound | CHEMBL1186424 |
| Active Moiety | CHEMBL1186424 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
-2.17
ALogP
10
HBA
4
HBD
165.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme CHEMBL4181 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human C-terminal His-tagged AdoMetDC assessed as release of 14CO2 ... | 19209891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19209891 | 10.1021/jm801126a | S-adenosylmethionine decarboxylase proenzyme | 1 |
Data from ChEMBL 36 via Core Engine