Detailed information for compound 1851779
Basic information
Technical information
- TDR Targets ID: 1851779
- Name: 4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5- (hydroxymethyl)oxolan-2-yl]pyrrolo[4,5-e]pyri midine-5-carbonitrile
- MW: 290.278 | Formula: C12H14N6O3
-
H donors: 4
H acceptors: 5
LogP: -1.88
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)N)n1cc(c2c1ncnc2N)C#N
- InChi: 1S/C12H14N6O3/c13-1-5-2-18(11-7(5)10(15)16-4-17-11)12-8(14)9(20)6(3-19)21-12/h2,4,6,8-9,12,19-20H,3,14H2,(H2,15,16,17)/t6-,8+,9-,12-/m1/s1
- InChiKey: FLFLUOVFVHRXJX-IQEPQDSISA-N
Network
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Synonyms
- 4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carbonitrile
- 4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-pyrrolo[4,5-e]pyrimidinecarbonitrile
- 4-amino-7-[(2R,3S,4S,5R)-3-amino-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrrolo[4,5-e]pyrimidine-5-carbonitrile
- 127880-86-8
- AIDS193113
- 4-Amino-7-(3-amino-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile
- 4-Amino-7-(3-amino-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
- AIDS-193113
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | alpha 16 mannosyl glycoprotein | 0.0771 | 0.5 | 0.5 |
| Schistosoma mansoni | beta-12-n-acetylglucosaminyltransferase II | 0.0771 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0771 | 0.5 | 0.5 |
| Echinococcus multilocularis | alpha 1,6 mannosyl glycoprotein | 0.0771 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Control (functional) | = 48 % | Tested in vitro for antiproliferative activity against growth rate of L1210 cells.(delayed growth inhibition) | ChEMBL. | 2175356 |
| IC50 (functional) | > 10 uM | Visual cytotoxicity scored on HFF cells at the time of HCMV plaque enumeration. | ChEMBL. | 7562947 |
| IC50 (functional) | > 100 uM | Tested in vitro for cytotoxicity against the normal human diploid cells (HFF cells). | ChEMBL. | 2175356 |
| IC50 (functional) | = 100 uM | Inhibition of L1210 murine leukemic cells proliferation in vitro | ChEMBL. | 7562947 |
| IC50 (functional) | = 105 uM | In vitro inhibition of KB cell proliferation. | ChEMBL. | 7562947 |
| MDD (functional) | = 4.1 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 12 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.4 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 24 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.5 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 12 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.6 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 12 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.6 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 48 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.6 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 24 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.7 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 24 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 4.9 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 48 hr | ChEMBL. | 2175356 |
| MDD (functional) | = 5.6 mean day of death | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 48 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 73 % | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 12 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 87 % | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 48 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 93 % | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 12 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 93 % | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 24 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 100 % | Tested for effect on the mortality of mice inoculated with MCMV at 50 mg/kg at 24 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 100 % | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 24 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 100 % | Tested for effect on the mortality of mice inoculated with MCMV at 16.7 mg/kg at 48 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 100 % | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 12 hr | ChEMBL. | 2175356 |
| Mortality (functional) | = 100 % | Tested for effect on the mortality of mice inoculated with MCMV at 5.6 mg/kg at 48 hr | ChEMBL. | 2175356 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 7562947 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL3142825
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.