TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 337.372 | Formula: C19H19N3O3
H donors: 2 H acceptors: 3 LogP: 2.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: NC(=O)C(C(=O)NC1c2ccccc2c2c(N(C1=O)C)cccc2)C
InChi: 1S/C19H19N3O3/c1-11(17(20)23)18(24)21-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)22(2)19(16)25/h3-11,16H,1-2H3,(H2,20,23)(H,21,24)
InChiKey: IUIRBKIMXSJHIR-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	APH1B gamma secretase subunit	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	gamma-secretase subunit aph-1	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
Echinococcus multilocularis	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
Brugia malayi	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

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
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.016	0.0152
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.016	0.0147
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.016	0.0147
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.053	0.6688
Echinococcus granulosus	gamma secretase subunit aph 1	0.0296	0.9708	0.9707
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0605	1
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3681	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0534	0.142
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0296	0.9708	0.9708
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0605	0.9663
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0534	0.081
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0626	0.0632
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.016	0.0152
Toxoplasma gondii	HEAT repeat-containing protein	0.0005	0.0013	0.0169
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.016	0.0147
Schistosoma mansoni	ran	0.0021	0.0534	0.0534
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.016	0.2043
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0459	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0786	0.0773
Trichomonas vaginalis	ran, putative	0.0021	0.0534	0.8499
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0257	0.0664
Schistosoma mansoni	hypothetical protein	0.0305	1	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0605	1
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0534	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0534	0.0537
Loa Loa (eye worm)	hypothetical protein	0.001	0.016	0.0147
Schistosoma mansoni	importin-beta 2	0.0005	0.0013	0.0013
Brugia malayi	Importin beta-1 subunit	0.0029	0.0786	0.0797
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0605	0.1018
Entamoeba histolytica	Ran family GTPase	0.0021	0.0534	0.8822
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0605	0.9663
Plasmodium vivax	importin-beta 2, putative	0.0029	0.0786	1
Schistosoma mansoni	importin beta-1	0.0029	0.0786	0.0786
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0021	0.0534	0.6799
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.016	0.0147
Schistosoma mansoni	ran	0.0021	0.0534	0.0534
Toxoplasma gondii	HEAT repeat-containing protein	0.0005	0.0013	0.0169
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0296	0.9708	0.9707
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0021	0.0534	0.6744
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0369	0.461
Echinococcus granulosus	importin subunit beta 1	0.0029	0.0786	0.0773
Trichomonas vaginalis	DNA helicase recq, putative	0.0013	0.0257	0.3973
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0305	1	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.0786	1
Brugia malayi	gamma-secretase subunit aph-1	0.0296	0.9708	1
Entamoeba histolytica	HEAT repeat domain containing protein	0.0005	0.0013	0.022
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0626	0.0614
Trypanosoma cruzi	Aph-1 protein, putative	0.0115	0.3681	1
Plasmodium falciparum	importin beta, putative	0.0029	0.0786	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.0363	0.462
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0626	1
Schistosoma mansoni	DNA helicase recq5	0.001	0.016	0.016
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0	0.5
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.016	0.2043
Loa Loa (eye worm)	hypothetical protein	0.012	0.3824	0.3816
Echinococcus multilocularis	snurportin 1	0.0305	1	1
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0534	0.0521
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.016	0.0147
Schistosoma mansoni	DNA helicase recq1	0.001	0.016	0.016
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0257	0.4241
Brugia malayi	RNA, U transporter 1	0.0081	0.2541	0.2608
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0786	0.2106
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.0786	0.2106
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0534	0.0521
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0534	0.081
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0626	0.0614
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0257	0.4112
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0534	0.6744
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.016	0.1906
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0626	1
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0626	0.0614
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.0786	0.0773
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0534	0.0521
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0296	0.9708	0.9707
Leishmania major	GTP-binding protein, putative	0.0021	0.0534	0.8795
Trypanosoma brucei	Aph-1 protein, putative	0.0115	0.3681	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0605	0.9663

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.3 nM	Inhibition of human gamma secretase assesed as amyloid-beta40 peptide production in HEK293 cells by ELISA	ChEMBL.	17869099
IC50 (binding)	= 5.3 nM	Inhibition of human gamma secretase assesed as amyloid-beta40 peptide production in HEK293 cells by ELISA	ChEMBL.	17869099
IC50 (binding)	> 25 nM	Inhibition of human gamma secretase in HEK293 cells by reporter gene assay	ChEMBL.	17869099
IC50 (binding)	> 25 nM	Inhibition of human gamma secretase in HEK293 cells by reporter gene assay	ChEMBL.	17869099

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 444662