Compound Detail
CHEMBL453372
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CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCON)[C@@H](O)[C@H]1O.O=S(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL453372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCXOSMRASGNIGH-AZUPYXJKSA-N |
| Parent Compound | CHEMBL1186188 |
| Active Moiety | CHEMBL1186188 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
-2.11
ALogP
12
HBA
5
HBD
169.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme CHEMBL4181 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| S-adenosylmethionine decarboxylase proenzyme | IC50 | = | 86.0 | nM | 7.07 | 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