Detailed information for compound 1982423
Basic information
Technical information
- Name: Unnamed compound
- MW: 477.557 | Formula: C29H27N5O2
-
H donors: 1
H acceptors: 3
LogP: 5.03
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cn1)COc1ccn2c(n1)nc(c2c1ccccc1)c1ccc(cc1)C1(N)CCC1
- InChi: 1S/C29H27N5O2/c1-35-24-13-8-20(18-31-24)19-36-25-14-17-34-27(22-6-3-2-4-7-22)26(33-28(34)32-25)21-9-11-23(12-10-21)29(30)15-5-16-29/h2-4,6-14,17-18H,5,15-16,19,30H2,1H3
- InChiKey: GHEHSCYHOBFXLO-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 |
|---|---|---|---|
| Homo sapiens | v-akt murine thymoma viral oncogene homolog 1 | Starlite/ChEMBL | No references |
| Homo sapiens | v-akt murine thymoma viral oncogene homolog 2 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0108 | 0.323 | 0.323 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Giardia lamblia | Kinase, AGC PKA | 0.0058 | 0.1179 | 0.5 |
| Plasmodium vivax | rac-beta serine/threonine protein kinase, putative | 0.0058 | 0.1179 | 0.5 |
| Schistosoma mansoni | leukotriene A4 hydrolase (M01 family) | 0.027 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0108 | 0.323 | 0.323 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Loa Loa (eye worm) | AGC/AKT protein kinase | 0.009 | 0.251 | 0.251 |
| Echinococcus multilocularis | nervana 2 | 0.0058 | 0.1152 | 0.1152 |
| Entamoeba histolytica | protein kinase 2, putative | 0.0058 | 0.1179 | 0.4697 |
| Plasmodium falciparum | RAC-beta serine/threonine protein kinase | 0.0058 | 0.1179 | 0.5 |
| Trypanosoma brucei | rac serine-threonine kinase, putative | 0.009 | 0.251 | 0.5 |
| Echinococcus granulosus | serine threonine protein kinase nrc | 0.0058 | 0.1179 | 0.1179 |
| Trypanosoma cruzi | rac serine-threonine kinase, putative | 0.0061 | 0.1282 | 1 |
| Echinococcus multilocularis | Glutaredoxin protein 5 | 0.0058 | 0.1152 | 0.1152 |
| Loa Loa (eye worm) | AGC/RSK/P70 protein kinase | 0.0088 | 0.2407 | 0.2407 |
| Entamoeba histolytica | protein kinase, putative | 0.009 | 0.251 | 1 |
| Echinococcus multilocularis | nervana 2 | 0.0058 | 0.1152 | 0.1152 |
| Echinococcus granulosus | serine/threonine protein kinase | 0.0061 | 0.1282 | 0.1282 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.009 | 0.251 | 0.6403 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Loa Loa (eye worm) | leukotriene A4 hydrolase | 0.027 | 1 | 1 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0061 | 0.1282 | 0.5109 |
| Onchocerca volvulus | Phospholipase A2 homolog | 0.0108 | 0.323 | 0.5 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.0061 | 0.1282 | 0.1282 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.0061 | 0.1282 | 0.1282 |
| Brugia malayi | hypothetical protein | 0.0124 | 0.392 | 1 |
| Echinococcus granulosus | nervana 2 | 0.0058 | 0.1152 | 0.1152 |
| Trichomonas vaginalis | AGC family protein kinase | 0.0033 | 0.0103 | 0.0411 |
| Toxoplasma gondii | AGC kinase | 0.0088 | 0.2407 | 0.5 |
| Echinococcus multilocularis | sodium:potassium dependent atpase beta subunit | 0.0058 | 0.1152 | 0.1152 |
| Onchocerca volvulus | Phospholipase A2 homolog | 0.0108 | 0.323 | 0.5 |
| Brugia malayi | Phospholipase A2 family protein | 0.0108 | 0.323 | 0.824 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Echinococcus multilocularis | serine threonine protein kinase nrc serine threonine protein kinase gad | 0.0058 | 0.1179 | 0.1179 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase | 0.0058 | 0.1179 | 0.1179 |
| Echinococcus multilocularis | leukotriene A 4 hydrolase | 0.027 | 1 | 1 |
| Echinococcus granulosus | nervana 2 | 0.0058 | 0.1152 | 0.1152 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.0061 | 0.1282 | 0.5109 |
| Trichomonas vaginalis | AGC family protein kinase | 0.009 | 0.251 | 1 |
| Echinococcus granulosus | Glutaredoxin protein 5 | 0.0058 | 0.1152 | 0.1152 |
| Brugia malayi | p70 ribosomal S6 kinase beta | 0.0088 | 0.2407 | 0.614 |
| Echinococcus granulosus | sodium:potassium dependent atpase beta subunit | 0.0058 | 0.1152 | 0.1152 |
| Entamoeba histolytica | protein kinase, putative | 0.009 | 0.251 | 1 |
| Trypanosoma cruzi | Protein kinase B | 0.0061 | 0.1282 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0088 | 0.2407 | 0.9589 |
| Echinococcus multilocularis | rac serine:threonine kinase | 0.0061 | 0.1282 | 0.1282 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 38 nM | BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot. | ChEMBL. | No reference |
| IC50 (binding) | = 38 nM | BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt2 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt2 in the assay was adjusted depending of the activity of the enzyme lot. | ChEMBL. | No reference |
| IC50 (binding) | = 221 nM | BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot. | ChEMBL. | No reference |
| IC50 (binding) | = 221 nM | BindingDB_Patents: TR-FRET Assay. For the assay 50 nl of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (Greiner Bio-One, Frickenhausen, Germany), 2 ul of a solution of Akt1 in assay buffer [50 mM TRIS/HCl pH 7.5, 5 mM MgCl2, 1 mM dithiothreitol, 0.02% (v/v) Triton X-100 (Sigma)] were added and the mixture was incubated for 15 min at 22 C. to allow prebinding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 ul of a solution of adenosine-tri-phosphate (ATP, 16.7 uM=>final conc. in the 5 ul assay volume is 10 uM) and substrate (1.67 uM=>final conc. in the 5 ul assay volume is 1 uM) in assay buffer and the resulting mixture was incubated for a reaction time of 60 min at 22 C. The concentration of Akt1 in the assay was adjusted depending of the activity of the enzyme lot. | 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: CHEMBL3639985
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.