TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.667 | Formula: C29H40N6O2
H donors: 3 H acceptors: 3 LogP: 5.91 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Nc1ccc2c(n1)cccc2)N[C@@H]1CCC[C@@H](C1)C[C@@]1(CCC2CCCCC2)NC(=N)N(C1=O)C
InChi: 1S/C29H40N6O2/c1-35-26(36)29(34-27(35)30,17-16-20-8-3-2-4-9-20)19-21-10-7-12-23(18-21)31-28(37)33-25-15-14-22-11-5-6-13-24(22)32-25/h5-6,11,13-15,20-21,23H,2-4,7-10,12,16-19H2,1H3,(H2,30,34)(H2,31,32,33,37)/t21-,23+,29+/m0/s1
InChiKey: HAYVUYMTLMAYFA-WMEWVQGBSA-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	beta-site APP-cleaving enzyme 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Schistosoma japonicum	ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative	Get druggable targets OG5_135830	All targets in OG5_135830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Loa Loa (eye worm)	oxidoreductase	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Onchocerca volvulus		0.0403	0.4962	0.5
Toxoplasma gondii	aldose reductase, putative	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Onchocerca volvulus		0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Trypanosoma cruzi	aldo-keto reductase	0.0403	0.4962	0.5
Leishmania major	aldo-keto reductase-like protein	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0403	0.4962	0.5
Trypanosoma brucei	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase	0.0403	0.4962	1
Onchocerca volvulus		0.0403	0.4962	0.5
Loa Loa (eye worm)	oxidoreductase	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Loa Loa (eye worm)	hypothetical protein	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase	0.0403	0.4962	1
Onchocerca volvulus		0.0403	0.4962	0.5
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0403	0.4962	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase	0.0403	0.4962	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Loa Loa (eye worm)	oxidoreductase	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase	0.0403	0.4962	1
Echinococcus granulosus	aldo keto reductase	0.0403	0.4962	1
Onchocerca volvulus		0.0403	0.4962	0.5
Entamoeba histolytica	aldose reductase, putative	0.0403	0.4962	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase	0.0403	0.4962	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Giardia lamblia	Aldose reductase	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Leishmania major	prostaglandin f synthase, putative	0.0403	0.4962	0.5
Echinococcus granulosus	hypothetical protein	0.0403	0.4962	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0403	0.4962	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Loa Loa (eye worm)	oxidoreductase	0.0403	0.4962	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0403	0.4962	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0403	0.4962	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Mycobacterium ulcerans	oxidoreductase	0.0403	0.4962	0.5
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Giardia lamblia	Aldose reductase	0.0403	0.4962	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0403	0.4962	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0403	0.4962	0.5
Entamoeba histolytica	aldose reductase, putative	0.0403	0.4962	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0403	0.4962	0.5
Entamoeba histolytica	aldose reductase, putative	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase	0.0403	0.4962	1
Onchocerca volvulus		0.0403	0.4962	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0403	0.4962	0.5
Loa Loa (eye worm)	oxidoreductase	0.0403	0.4962	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0403	0.4962	1
Trypanosoma brucei	prostaglandin f synthase	0.0403	0.4962	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Reduction of cortical amyloid beta 40 level in CRND8-APP mouse model	ChEMBL.	25455483
EC50 (binding)	= 110 nM	Inhibition of BACE1-mediated amyloid beta 40 production in HEK293-APPswe/lon cells by whole cell assay in presence of P-gp inhibitor	ChEMBL.	25455483
EC50 (binding)	= 258 nM	Inhibition of BACE1-mediated amyloid beta 40 production in HEK293-APPswe/lon cells by whole cell assay	ChEMBL.	25455483
Ki (binding)	= 22 nM	Inhibition of purified human BACE1 by FRET assay	ChEMBL.	25455483
Ki (binding)	= 25 uM	Inhibition of cathepsin-D (unknown origin)	ChEMBL.	25455483

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: CHEMBL3354262

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 943366