TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.568 | Formula: C24H37N3O4
H donors: 4 H acceptors: 4 LogP: 2.85 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: C=CC[C@@H]([C@@H](CN[C@H]1C[C@@]2(C[C@H](C2)O)Oc2c1cc(cn2)CC(C)(C)C)O)NC(=O)C
InChi: 1S/C24H37N3O4/c1-6-7-19(27-15(2)28)21(30)14-25-20-12-24(10-17(29)11-24)31-22-18(20)8-16(13-26-22)9-23(3,4)5/h6,8,13,17,19-21,25,29-30H,1,7,9-12,14H2,2-5H3,(H,27,28)/t17-,19-,20-,21+,24+/m0/s1
InChiKey: VZTLFHHYQQNUSZ-CCCKFAPSSA-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
Loa Loa (eye worm)	cathepsin B	0.0068	0.0469	0.0866
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0083	0.0799	0.2198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Echinococcus granulosus	cathepsin l1	0.0083	0.0799	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Loa Loa (eye worm)	cysteine protease	0.0083	0.0799	0.2198
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0175	0.2732	0.2732
Echinococcus multilocularis	cathepsin L cysteine protease	0.0083	0.0799	0.2924
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Onchocerca volvulus	Cathepsin F homolog	0.0083	0.0799	1
Giardia lamblia	Cathepsin B precursor	0.0068	0.0469	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0083	0.0799	0.2924
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0068	0.0469	0.1716
Brugia malayi	Papain family cysteine protease containing protein	0.0083	0.0799	0.2924
Onchocerca volvulus		0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Onchocerca volvulus		0.0083	0.0799	1
Echinococcus multilocularis	cysteine protease	0.0083	0.0799	0.2924
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0799	0.2924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0254	0.093
Echinococcus granulosus	cathepsin b	0.0175	0.2732	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2732	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0175	0.2732	0.2732
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0175	0.2732	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0254	0.3182
Loa Loa (eye worm)	fibroinase	0.0083	0.0799	0.2198
Onchocerca volvulus		0.0083	0.0799	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0083	0.0799	0.2924
Onchocerca volvulus		0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0068	0.0469	0.0469
Brugia malayi	cathepsin B-like cysteine proteinase	0.0175	0.2732	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0254	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Entamoeba histolytica	cysteine protease, putative	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0254	0.3182
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Echinococcus multilocularis	cathepsin b	0.0175	0.2732	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0083	0.0799	1
Loa Loa (eye worm)	ctsf protein	0.0083	0.0799	0.2198
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0175	0.2732	0.2732
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Echinococcus granulosus	cathepsin b	0.0175	0.2732	1
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Entamoeba histolytica	cysteine proteinase, putative	0.0083	0.0799	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0083	0.0799	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Echinococcus multilocularis	cysteine protease	0.0083	0.0799	0.2924
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0083	0.0799	0.2198
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0799	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0068	0.0469	0.5868
Echinococcus multilocularis	cathepsin b	0.0175	0.2732	1
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Onchocerca volvulus		0.0083	0.0799	1
Echinococcus granulosus	cathepsin l1	0.0057	0.0254	0.093
Echinococcus multilocularis	cathepsin L cysteine protease	0.0083	0.0799	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0083	0.0799	0.0799
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0083	0.0799	0.2924
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0799	0.2198
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.0254	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0175	0.2732	0.2732
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Giardia lamblia	Cathepsin B precursor	0.0068	0.0469	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Onchocerca volvulus	Cathepsin L homolog	0.0083	0.0799	1
Brugia malayi	cathepsin L-like precursor	0.0057	0.0254	0.093
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Entamoeba histolytica	cysteine proteinase, putative	0.0083	0.0799	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0083	0.0799	0.0799
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0083	0.0799	0.2924
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0068	0.0469	0.5868
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0799	0.2924
Leishmania major	cysteine peptidase A (CPA)	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0083	0.0799	0.2924
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.0799	0.2924
Onchocerca volvulus	Cathepsin L homolog	0.0083	0.0799	1
Onchocerca volvulus		0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Giardia lamblia	Cathepsin B precursor	0.0068	0.0469	0.5
Onchocerca volvulus		0.0083	0.0799	1
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.0254	0.0254
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Toxoplasma gondii	cathepsin CPL	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0083	0.0799	1
Leishmania major	cathepsin L-like protease	0.0083	0.0799	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0057	0.0254	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0083	0.0799	1
Plasmodium vivax	vivapain-2	0.0083	0.0799	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1
Plasmodium vivax	vivapain-2	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0083	0.0799	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.0799	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.0254	0.093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.0799	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	Inhibition of BACE1	ChEMBL.	22572583
IC50 (binding)	= 27 nM	Inhibition of BACE1 in human HEK293 cells stably expressing APP	ChEMBL.	22572583
IC50 (binding)	> 40000 nM	Inhibition of cathepsin D	ChEMBL.	22572583

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: CHEMBL2031151

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 1654027