Compound Detail
CHEMBL504567
ZEBULARINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL504567 |
| Name | ZEBULARINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPQZTTQVRYEKCR-WCTZXXKLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
228.2
MW (Da)
-2.15
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine deaminase CHEMBL3206 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Cytidine deaminase CHEMBL2110 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Cytidine deaminase CHEMBL4502 | Ki | 5.7 | 5.2533 | 2000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine deaminase | Ki | = | 1000.0 | nM | 6.0 | Compound was tested for the inhibitory constant for adenosine deaminase (ADA) | 3735306 |
| Cytidine deaminase | Ki | = | 2000.0 | nM | 5.7 | Compound was tested for the inhibitory constant for mouse kidney cytidine deamin... | 3735306 |
| Cytidine deaminase | Ki | = | 2000.0 | nM | 5.7 | Binding affinity for human cytidine deaminase | 15689149 |
| Cytidine deaminase | Ki | = | 2300.0 | nM | 5.64 | Apparent Ki (binding affinity) was calculated for the compound against cytidine ... | 9651161 |
| Cytidine deaminase | Ki | = | 38000.0 | nM | 4.42 | Compound was tested for its binding affinity against cytidine deaminase. | 9651161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956046 | 10.1021/jm00115a017 | Mus musculus | 44 |
| 17999967 | 10.1128/aac.01184-07 | ADMET | 19 |
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| 17999967 | 10.1128/aac.01184-07 | Hepatitis C virus | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 9651161 | 10.1021/jm980111x | Cytidine deaminase | 2 |
| 3735306 | 10.1021/jm00158a009 | Adenosine deaminase | 1 |
| 15689149 | 10.1021/jm0496279 | Cytidine deaminase | 1 |
| 19006382 | 10.1021/jm8005965 | HCT-15 | 1 |
| 19006382 | 10.1021/jm8005965 | T-24 | 1 |
| 19006382 | 10.1021/jm8005965 | CFPAC-1 | 1 |
| 3735306 | 10.1021/jm00158a009 | Cytidine deaminase | 1 |
| 21840716 | 10.1016/j.bmcl.2011.07.053 | Molecular identity unknown | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 34213345 | 10.1021/acs.jmedchem.1c00601 | NAD-dependent protein deacylase sirtuin-6 | 1 |
Data from ChEMBL 36 via Core Engine