Detailed information for compound 2108842
Basic information
Technical information
- Name: Unnamed compound
- MW: 267.119 | Formula: C8H13N9O2
-
H donors: 4
H acceptors: 3
LogP: -1.05
Rotable bonds: 4
Rule of 5 violations (Lipinski): 0 - SMILES: NC1=NCCCN1C(=N)N/C(=N/O)/c1nonc1N
- InChi: InChI=1S/C8H13N9O2/c9-5-4(15-19-16-5)6(14-18)13-8(11)17-3-1-2-12-7(17)10/h18H,1-3H2,(H2,9,16)(H2,10,12)(H2,11,13,14)
- InChiKey: XZALCVQZUCMEJE-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Mus musculus | cytohesin 3 | No references | |
| Homo sapiens | pleckstrin homology domain containing, family A (phosphoinositide binding specific) member 1 | No references | |
| Homo sapiens | v-akt murine thymoma viral oncogene homolog 1 | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Trichomonas vaginalis | AGC family protein kinase | 0.0013 | 0.0027 | 0.0078 |
| Plasmodium vivax | rac-beta serine/threonine protein kinase, putative | 0.0025 | 0.1189 | 0.5 |
| Toxoplasma gondii | AGC kinase | 0.0038 | 0.2398 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Loa Loa (eye worm) | AGC/RSK/P70 protein kinase | 0.0038 | 0.2398 | 0.2378 |
| Brugia malayi | p70 ribosomal S6 kinase beta | 0.0038 | 0.2398 | 0.2378 |
| Echinococcus multilocularis | sodium:potassium dependent atpase beta subunit | 0.0025 | 0.1162 | 0.1138 |
| Entamoeba histolytica | protein kinase, putative | 0.0048 | 0.3427 | 1 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.0036 | 0.2217 | 0.2196 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0013 | 0.0027 | 0.0078 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0024 | 0.1055 | 0.308 |
| Loa Loa (eye worm) | AGC/AKT protein kinase | 0.0048 | 0.3427 | 0.3409 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.0036 | 0.2217 | 0.2196 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Echinococcus granulosus | nervana 2 | 0.0025 | 0.1162 | 0.1138 |
| Echinococcus granulosus | serine threonine protein kinase nrc | 0.0025 | 0.1189 | 0.1165 |
| Entamoeba histolytica | protein kinase, putative | 0.0038 | 0.2398 | 0.6975 |
| Trypanosoma cruzi | Protein kinase B | 0.0036 | 0.2217 | 1 |
| Echinococcus granulosus | sodium:potassium dependent atpase beta subunit | 0.0025 | 0.1162 | 0.1138 |
| Giardia lamblia | Kinase, AGC PKA | 0.0025 | 0.1189 | 0.5 |
| Entamoeba histolytica | protein kinase 2, putative | 0.0025 | 0.1189 | 0.3417 |
| Echinococcus multilocularis | Glutaredoxin protein 5 | 0.0025 | 0.1162 | 0.1138 |
| Echinococcus granulosus | cytohesin 1 | 0.0117 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Echinococcus multilocularis | nervana 2 | 0.0025 | 0.1162 | 0.1138 |
| Brugia malayi | Protein kinase domain containing protein | 0.0048 | 0.3427 | 0.3409 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0013 | 0.0027 | 0.0078 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Echinococcus multilocularis | cytohesin 1 | 0.0117 | 1 | 1 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0036 | 0.2217 | 0.6442 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase | 0.0025 | 0.1189 | 0.1165 |
| Schistosoma mansoni | guanyl-nucleotide exchange factor | 0.0117 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0048 | 0.3427 | 1 |
| Echinococcus multilocularis | nervana 2 | 0.0025 | 0.1162 | 0.1138 |
| Echinococcus granulosus | nervana 2 | 0.0025 | 0.1162 | 0.1138 |
| Trypanosoma cruzi | rac serine-threonine kinase, putative | 0.0036 | 0.2217 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Echinococcus granulosus | serine/threonine protein kinase | 0.0036 | 0.2217 | 0.2196 |
| Echinococcus granulosus | Glutaredoxin protein 5 | 0.0025 | 0.1162 | 0.1138 |
| Plasmodium falciparum | RAC-beta serine/threonine protein kinase | 0.0025 | 0.1189 | 0.5 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0036 | 0.2217 | 0.6442 |
| Trypanosoma brucei | rac serine-threonine kinase, putative | 0.0048 | 0.3427 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0048 | 0.3427 | 1 |
| Echinococcus multilocularis | rac serine:threonine kinase | 0.0036 | 0.2217 | 0.2196 |
| Echinococcus multilocularis | serine threonine protein kinase nrc serine threonine protein kinase gad | 0.0025 | 0.1189 | 0.1165 |
| Loa Loa (eye worm) | cytohesin 3 | 0.0117 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Binding affinity to human AKT1-PH domain assessed as change in beta-sheet content at 1:3 molar ratio of protein to compound by CD spectra analysis | ChEMBL. | No reference | |
| Activity (binding) | Binding affinity to human AKT1-PH domain assessed as enthalpy change by isothermal titration calorimetric analysis | ChEMBL. | No reference | |
| Activity (binding) | Binding affinity to human AKT1-PH domain assessed as entropy change by isothermal titration calorimetric analysis | ChEMBL. | No reference | |
| Activity (binding) | = 190 nm | Induction of human AKT1-PH aggregration assessed as mean hydrodynamic diameter after 10 mins dynamic light scattering assay | ChEMBL. | No reference |
| IC50 (binding) | = 3.23 uM | Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis | ChEMBL. | No reference |
| IC50 (binding) | = 5 uM | Antagonist activity at human Tapp1-PH domain (180 to 305 residues) assessed as reduction in PI(3,4)P2/Tapp1-PH interaction after 30 mins by competitive SPR analysis | ChEMBL. | No reference |
| IC50 (binding) | = 11.54 uM | Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction after 30 mins by competitive SPR analysis | ChEMBL. | No reference |
| IC50 (binding) | = 28 uM | Antagonist activity at rat PLCdelta1-PH domain assessed as reduction in PI(3,4)P2/PLCdelta1-PH interaction after 30 mins by competitive SPR analysis | ChEMBL. | No reference |
| IC50 (binding) | = 46.51 uM | Antagonist activity at human BTK-PH domain (2 to 170 residues) assessed as reduction in PI(3,4,5)P3/BTK-PH interaction after 30 mins by competitive SPR analysis | ChEMBL. | No reference |
| Inhibition (binding) | Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 after 30 mins by competitive SPR analysis | ChEMBL. | No reference | |
| Inhibition (binding) | Antagonist activity at GST-tagged human AKT1-PH domain (1 to 121 residues) assessed as reduction in PC/PE/PS/PI(3,4,5)P3/AKT1-PH interaction at 50 uM by liposome pull-down assay | ChEMBL. | No reference | |
| Inhibition (binding) | Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction in PI(3,4,5)P3/AKT1-PH interaction by FRET analysis | ChEMBL. | No reference | |
| Inhibition (binding) | Inhibition of AKT1 phosphorylation at Thr-308 in human MDA-MB-231 cells at 25 uM after 48 hrs by immunoblot analysis | ChEMBL. | No reference | |
| Inhibition (binding) | = 11 % | Antagonist activity at human BTK-PH domain (2 to 170 residues) assessed as reduction in PI(3,4,5)P3/BTK-PH interaction at 50 uM after 30 mins by competitive SPR analysis relative to control | ChEMBL. | No reference |
| Inhibition (binding) | = 67 % | Antagonist activity at mouse GRP1-PH domain (1 to 127 residues) assessed as reduction in PI(3,4,5)P3/GRP1-PH interaction at 50 uM after 30 mins by competitive SPR analysis relative to control | ChEMBL. | No reference |
| Inhibition (binding) | = 92 % | Antagonist activity at human AKT1-PH domain (1 to 121 residues) assessed as reduction of AKT1-PH interaction with PC/PE/PS/PI(3,4,5)P3 at 50 uM after 30 mins by competitive SPR analysis relative to control | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL3764684
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.