TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 433.543 | Formula: C26H31N3O3
H donors: 2 H acceptors: 3 LogP: 4.78 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(CNC(=O)C1(CCCC1)C(=O)N[C@H]1c2ccccc2c2c(N(C1=O)C)cccc2)C
InChi: 1S/C26H31N3O3/c1-17(2)16-27-24(31)26(14-8-9-15-26)25(32)28-22-20-12-5-4-10-18(20)19-11-6-7-13-21(19)29(3)23(22)30/h4-7,10-13,17,22H,8-9,14-16H2,1-3H3,(H,27,31)(H,28,32)/t22-/m0/s1
InChiKey: ADNVRQBIELTLTL-QFIPXVFZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	APH1B gamma secretase subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Echinococcus granulosus	gamma secretase subunit aph 1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma japonicum	ko:K06172 anterior pharynx defective 1, putative	Get druggable targets OG5_130831	All targets in OG5_130831
Loa Loa (eye worm)	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Brugia malayi	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831
Schistosoma mansoni	gamma-secretase subunit aph-1	Get druggable targets OG5_130831	All targets in OG5_130831

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
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0101	0.3139	0.8837
Mycobacterium tuberculosis	Probable oxidoreductase	0.0112	0.3535	1
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0015	0.0131	0.0359
Entamoeba histolytica	Ran family GTPase	0.002	0.029	0.8032
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.054	0.1481
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0015	0.0131	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0027	0.054	0.054
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0131	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.054	0.1481
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.002	0.029	0.029
Plasmodium falciparum	glutathione reductase	0.0044	0.1147	1
Brugia malayi	Thioredoxin reductase	0.0044	0.1147	0.1147
Echinococcus multilocularis	snurportin 1	0.0288	0.9714	0.9714
Leishmania major	GTP-binding protein, putative	0.002	0.029	0.2527
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0101	0.3139	0.8837
Trichomonas vaginalis	mercuric reductase, putative	0.0015	0.0131	0.3625
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0015	0.0131	0.4513
Echinococcus multilocularis	importin subunit beta 1	0.0027	0.054	0.054
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.002	0.029	0.2527
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0112	0.3535	1
Plasmodium falciparum	thioredoxin reductase	0.0015	0.0131	0.114
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.0131
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0015	0.0131	0.5
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.002	0.029	0.2527
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.002	0.029	0.0795
Schistosoma mansoni	ran	0.002	0.029	0.029
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0015	0.0131	0.5
Loa Loa (eye worm)	glutathione reductase	0.0044	0.1147	0.1147
Trypanosoma brucei	trypanothione reductase	0.0044	0.1147	0.3144
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0015	0.0131	0.0359
Brugia malayi	glutathione reductase	0.0044	0.1147	0.1147
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0015	0.0131	0.114
Entamoeba histolytica	hypothetical protein	0.0022	0.0361	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0015	0.0131	0.114
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0015	0.0131	0.114
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.0359
Echinococcus granulosus	GTP binding nuclear protein Ran	0.002	0.029	0.029
Trichomonas vaginalis	ran, putative	0.002	0.029	0.8032
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0112	0.3535	1
Plasmodium vivax	importin-beta 2, putative	0.0027	0.054	0.471
Leishmania major	importin beta-1 subunit, putative	0.0022	0.0361	0.3146
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.002	0.029	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0015	0.0131	0.0359
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0015	0.0131	0.5
Toxoplasma gondii	thioredoxin reductase	0.0044	0.1147	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.0361	1
Schistosoma mansoni	hypothetical protein	0.0288	0.9714	0.9714
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0044	0.1147	0.1147
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0015	0.0131	0.114
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0296	1	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.002	0.029	0.0795
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.114
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0101	0.3139	0.8837
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.0131
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0296	1	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.0131
Toxoplasma gondii	HEAT repeat-containing protein	0.0027	0.054	0.471
Toxoplasma gondii	NADPH-glutathione reductase	0.0015	0.0131	0.114
Plasmodium falciparum	glutathione reductase	0.0015	0.0131	0.114
Echinococcus granulosus	snurportin 1	0.0288	0.9714	0.9714
Trichomonas vaginalis	importin beta-1, putative	0.0022	0.0361	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0044	0.1147	0.3144
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0015	0.0131	0.114
Echinococcus granulosus	gamma secretase subunit aph 1	0.0296	1	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.5
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0015	0.0131	0.0131
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.0361	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0015	0.0131	0.0359
Mycobacterium tuberculosis	Probable reductase	0.0101	0.3139	0.8837
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3648	1
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3648	1
Treponema pallidum	NADH oxidase	0.0015	0.0131	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0015	0.0131	0.5
Echinococcus granulosus	importin subunit beta 1	0.0027	0.054	0.054
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0015	0.0131	0.114
Schistosoma mansoni	importin beta-1	0.0027	0.054	0.054
Leishmania major	trypanothione reductase	0.0044	0.1147	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0101	0.3139	0.8837
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.114
Schistosoma mansoni	ran	0.002	0.029	0.029
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0101	0.3139	0.8837
Plasmodium falciparum	thioredoxin reductase	0.0044	0.1147	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Trichomonas vaginalis	glutathione reductase, putative	0.0015	0.0131	0.3625
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.002	0.029	0.0795
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Plasmodium vivax	glutathione reductase, putative	0.0044	0.1147	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0022	0.0361	0.0989
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.002	0.029	0.029
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Brugia malayi	RNA, U transporter 1	0.0077	0.2288	0.2288
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0288	0.9714	0.9714
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0015	0.0131	0.114
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0112	0.3535	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0044	0.1147	0.1147
Brugia malayi	Importin beta-1 subunit	0.0027	0.054	0.054
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Plasmodium falciparum	importin beta, putative	0.0027	0.054	0.471
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0296	1	1
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.002	0.029	0.2527
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.002	0.029	0.029
Plasmodium vivax	thioredoxin reductase, putative	0.0044	0.1147	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0015	0.0131	0.0359
Trypanosoma brucei	Aph-1 protein, putative	0.0115	0.3648	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0044	0.1147	0.2985
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0015	0.0131	0.0359
Loa Loa (eye worm)	thioredoxin reductase	0.0044	0.1147	0.1147

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 26.1 nM	Inhibition of gamma secretase in APP-transfected CHO cells	ChEMBL.	17502143
IC50 (binding)	= 26.1 nM	Inhibition of gamma secretase in APP-transfected CHO cells	ChEMBL.	17502143
Ki (binding)	= 3 nM	Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes	ChEMBL.	17502143
Ki (binding)	= 3 nM	Displacement of [3H]succinamide from gamma secretase in THP1 cell membranes	ChEMBL.	17502143

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 442632