TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.496 | Formula: C26H25N3O
H donors: 1 H acceptors: 1 LogP: 5.39 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C=C)cn2c1nc(c2c1ccccc1)c1ccc(cc1)C1(N)CCC1
InChi: 1S/C26H25N3O/c1-3-18-16-22(30-2)25-28-23(24(29(25)17-18)20-8-5-4-6-9-20)19-10-12-21(13-11-19)26(27)14-7-15-26/h3-6,8-13,16-17H,1,7,14-15,27H2,2H3
InChiKey: MXIHJUGRVIDEMV-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Species	Potential target	Known druggable target/s	Ortholog Group
Giardia lamblia	Kinase, AGC PKA	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	Protein kinase B	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma brucei	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	Sodium/potassium-transporting ATPase subunit beta-1, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Toxoplasma gondii	AGC kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	serine threonine protein kinase nrc	Get druggable targets OG5_126635	All targets in OG5_126635
Candida albicans	protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	rac serine:threonine kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K04456 RAC serine/threonine-protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium berghei	rac-beta serine/threonine protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Loa Loa (eye worm)	AGC/AKT protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Candida albicans	likely protein kinase similar to S. cerevisiae YPK2 (YMR104C)	Get druggable targets OG5_126635	All targets in OG5_126635
Brugia malayi	p70 ribosomal S6 kinase beta	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	Glutaredoxin protein 5	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	PH domain containing protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma mansoni	serine/threonine-protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma brucei gambiense	rac serine-threonine kinase, putative,protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	Glutaredoxin protein 5	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium yoelii	kinase Akt/PKB-related	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma congolense	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	RAC serine/threonine-protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	nervana 2	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Neospora caninum	Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K08792 serum/glucocorticoid regulated kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma japonicum	ko:K07390 monothiol glutaredoxin, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	Get druggable targets OG5_126635	All targets in OG5_126635
Schistosoma mansoni	serine/threonine-protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium knowlesi	RAC-beta serine/threonine protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Trypanosoma cruzi	rac serine-threonine kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Entamoeba histolytica	protein kinase 2, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	Get druggable targets OG5_126635	All targets in OG5_126635
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	Get druggable targets OG5_126635	All targets in OG5_126635
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	Get druggable targets OG5_126635	All targets in OG5_126635

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	AGC/AKT protein kinase	0.009	0.0443	0.0443
Schistosoma mansoni	gliotactin	0.0235	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0235	0.1506	0.1506
Echinococcus granulosus	carboxylesterase 5A	0.139	1	1
Onchocerca volvulus		0.0235	0.1506	0.5
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Echinococcus multilocularis	rac serine:threonine kinase	0.0061	0.0226	0.0226
Brugia malayi	Protein kinase domain containing protein	0.009	0.0443	0.0443
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0235	0.1506	0.5
Echinococcus granulosus	acetylcholinesterase	0.139	1	1
Onchocerca volvulus		0.0235	0.1506	0.5
Loa Loa (eye worm)	carboxylesterase	0.0235	0.1506	0.1506
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0061	0.0226	1
Echinococcus multilocularis	acetylcholinesterase	0.139	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.139	1	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0058	0.0203	0.0203
Brugia malayi	Carboxylesterase family protein	0.0235	0.1506	0.1506
Echinococcus multilocularis	neuroligin	0.0235	0.1506	0.1506
Echinococcus granulosus	Glutaredoxin protein 5	0.0058	0.0203	0.0203
Echinococcus granulosus	nervana 2	0.0058	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.139	1	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0058	0.0208	0.0208
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0058	0.0208	0.5
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0235	0.1506	0.1506
Entamoeba histolytica	protein kinase, putative	0.0088	0.0425	0.9589
Toxoplasma gondii	AGC kinase	0.0088	0.0425	0.5
Brugia malayi	Carboxylesterase family protein	0.0235	0.1506	0.1506
Echinococcus multilocularis	Glutaredoxin protein 5	0.0058	0.0203	0.0203
Trypanosoma brucei	rac serine-threonine kinase, putative	0.009	0.0443	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0235	0.1506	0.1506
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0058	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.139	1	1
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0058	0.0208	0.5
Echinococcus granulosus	neuroligin	0.0235	0.1506	0.1506
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0061	0.0226	0.5109
Echinococcus granulosus	BC026374 protein S09 family	0.0235	0.1506	0.1506
Entamoeba histolytica	protein kinase 2, putative	0.0058	0.0208	0.4697
Brugia malayi	hypothetical protein	0.0235	0.1506	0.1506
Entamoeba histolytica	protein kinase, putative	0.009	0.0443	1
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Echinococcus granulosus	serine threonine protein kinase nrc	0.0058	0.0208	0.0208
Echinococcus multilocularis	para nitrobenzyl esterase	0.0235	0.1506	0.1506
Entamoeba histolytica	protein kinase, putative	0.009	0.0443	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0235	0.1506	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.0061	0.0226	0.0226
Echinococcus granulosus	acetylcholinesterase	0.139	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0033	0.0018	0.0121
Brugia malayi	p70 ribosomal S6 kinase beta	0.0088	0.0425	0.0425
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0235	0.1506	0.1506
Echinococcus granulosus	para nitrobenzyl esterase	0.0235	0.1506	0.1506
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0235	0.1506	1
Echinococcus multilocularis	acetylcholinesterase	0.139	1	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0235	0.1506	1
Loa Loa (eye worm)	carboxylesterase	0.139	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0061	0.0226	0.5109
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0235	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Schistosoma mansoni	BC026374 protein (S09 family)	0.0235	0.1506	0.1506
Loa Loa (eye worm)	acetylcholinesterase 1	0.139	1	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0058	0.0208	0.0208
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0235	0.1506	0.1506
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0235	0.1506	0.1506
Schistosoma mansoni	serine/threonine-protein kinase	0.0061	0.0226	0.0226
Brugia malayi	Carboxylesterase family protein	0.0235	0.1506	0.1506
Schistosoma mansoni	acetylcholinesterase	0.0235	0.1506	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1506	0.1506
Brugia malayi	Carboxylesterase family protein	0.0235	0.1506	0.1506
Onchocerca volvulus		0.0235	0.1506	0.5
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Onchocerca volvulus		0.0235	0.1506	0.5
Trypanosoma cruzi	Protein kinase B	0.0061	0.0226	1
Onchocerca volvulus		0.0235	0.1506	0.5
Echinococcus granulosus	nervana 2	0.0058	0.0203	0.0203
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Loa Loa (eye worm)	carboxylesterase	0.0235	0.1506	0.1506
Brugia malayi	Carboxylesterase family protein	0.139	1	1
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.139	1	1
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Giardia lamblia	Kinase, AGC PKA	0.0058	0.0208	0.5
Echinococcus multilocularis	nervana 2	0.0058	0.0203	0.0203
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0088	0.0425	0.0425
Trichomonas vaginalis	AGC family protein kinase	0.009	0.0443	0.2941
Echinococcus multilocularis	nervana 2	0.0058	0.0203	0.0203
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0235	0.1506	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0235	0.1506	0.5
Echinococcus granulosus	serine/threonine protein kinase	0.0061	0.0226	0.0226

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 76 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)	= 76 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)	= 191 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)	= 191 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.

External resources for this compound

ChEMBL: CHEMBL3703151

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1989391