Compound Detail
CHEMBL1399702
NEBULARINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1399702 |
| Name | NEBULARINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRWXACSTFXYYMV-FDDDBJFASA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
252.2
MW (Da)
-1.56
ALogP
8
HBA
3
HBD
113.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.16
IC50 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vero CHEMBL391 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| L929 CHEMBL612267 | IC50 | 5.62 | 5.62 | 2370.0 | 1 |
| Adenosine deaminase CHEMBL1910 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Adenosine deaminase CHEMBL2966 | Ki | 5.16 | 5.0033 | 7000.0 | 3 |
| Cytidine deaminase CHEMBL2110 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vero | IC50 | = | 0.6 | nM | 9.22 | Anti-Herpes simplex virus type-1 activity in vero cells using plaque inhibition ... | 10464017 |
| Trypanosoma brucei brucei | IC50 | = | 1150.0 | nM | 5.94 | Trypanocidal activity against bloodstream stage of Trypanosoma brucei brucei AnT... | 24283924 |
| L929 | IC50 | = | 2370.0 | nM | 5.62 | Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... | 24283924 |
| Adenosine deaminase | Ki | = | 7000.0 | nM | 5.16 | Inhibition of adenosine deaminase | 21138280 |
| Adenosine deaminase | Ki | = | 7000.0 | nM | 5.16 | Inhibition of calf intestine adenosine deaminase by Lineweaver-Burk plot analysi... | 21138280 |
| Adenosine deaminase | Ki | = | 9300.0 | nM | 5.03 | Inhibition of calf duodenum adenosine deaminase | - |
| Cytidine deaminase | Ki | = | 10000.0 | nM | 5.0 | Compound was tested for the inhibitory constant for mouse kidney cytidine deamin... | 3735306 |
| Adenosine deaminase | Ki | = | 15000.0 | nM | 4.82 | Binding affinity against calf intestine adenosine deaminase enzyme | 6699873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1956046 | 10.1021/jm00115a017 | Mus musculus | 8 |
| 21138280 | 10.1021/jm101286g | Adenosine deaminase | 2 |
| 20921305 | 10.1128/aac.01029-10 | Bacillus anthracis | 2 |
| 10464017 | 10.1021/jm981132u | Vero | 1 |
| 2999397 | 10.1021/jm00149a016 | Alpha-1A adrenergic receptor | 1 |
| 3735306 | 10.1021/jm00158a009 | Cytidine deaminase | 1 |
| 6699873 | 10.1021/jm00369a008 | Adenosine deaminase | 1 |
| 20921305 | 10.1128/aac.01029-10 | J774.A1 | 1 |
| 24283924 | 10.1021/jm401530a | L929 | 1 |
| 24283924 | 10.1021/jm401530a | Trypanosoma brucei brucei | 1 |
| - | 10.1039/C1MD00134E | Adenosine deaminase | 1 |
Data from ChEMBL 36 via Core Engine