TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 633.865 | Formula: C40H51N5O2
H donors: 3 H acceptors: 3 LogP: 5.89 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: CC(C(=O)Nc1cccc2c1[nH]c1c2ccnc1C1=C[C@@]2(O)CC/C=C\CCCCN3CC[C@@H]1[C@@]1([C@H]2N2[C@H](C1)C=CCCCC2)C3)C
InChi: 1S/C40H51N5O2/c1-27(2)37(46)42-33-16-13-15-29-30-17-20-41-35(36(30)43-34(29)33)31-25-40(47)19-10-6-3-4-7-11-21-44-23-18-32(31)39(26-44)24-28-14-9-5-8-12-22-45(28)38(39)40/h3,6,9,13-17,20,25,27-28,32,38,43,47H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3,(H,42,46)/b6-3-,14-9-/t28-,32-,38+,39-,40-/m0/s1
InChiKey: YIEAVUAOOPJZIL-BAWVWUSHSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	cathepsin L cysteine proteinase	0.124764	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0412459	0.179105	0.179105
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Onchocerca volvulus	Cathepsin L homolog	0.124764	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0642698	0.405405	0.405405
Plasmodium vivax	multidrug resistance-associated protein 1, putative	0.0702641	0.464324	0.464324
Entamoeba histolytica	cysteine proteinase 1, putative	0.0642698	0.405405	0.405405
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Trypanosoma cruzi	cysteine peptidase, putative	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine proteinase, putative	0.0835179	0.594595	0.594595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0230238	0	0.5
Onchocerca volvulus	Cathepsin L homolog	0.124764	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0642698	0.405405	0.405405
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0642698	0.405405	0.405405
Plasmodium vivax	vivapain-2	0.124764	1	1
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0835179	0.594595	0.594595
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Onchocerca volvulus		0.124764	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0230238	0	0.5
Trypanosoma cruzi	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Giardia lamblia	Cathepsin L-like protease	0.0230238	0	0.5
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0642698	0.405405	0.405405
Brugia malayi	Papain family cysteine protease containing protein	0.0642698	0.405405	0.405405
Echinococcus multilocularis	cathepsin L	0.0642698	0.405405	0.405405
Leishmania major	cysteine peptidase A (CPA)	0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.124764	1	1
Leishmania major	cathepsin L-like protease	0.124764	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Plasmodium vivax	vivapain-1	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.124764	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0642698	0.405405	0.405405
Echinococcus granulosus	cathepsin l1	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Onchocerca volvulus		0.124764	1	1
Echinococcus multilocularis	cysteine protease	0.124764	1	1
Brugia malayi	Cathepsin L-like precursor	0.0412459	0.179105	0.179105
Onchocerca volvulus		0.124764	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Leishmania major	cathepsin L-like protease	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Toxoplasma gondii	cathepsin CPL	0.124764	1	1
Leishmania major	cathepsin L-like protease	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Schistosoma mansoni	cathepsin F (C01 family)	0.124764	1	1
Giardia lamblia	Cysteine protease	0.0230238	0	0.5
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Giardia lamblia	Hypothetical protein	0.0230238	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Onchocerca volvulus	Cathepsin F homolog	0.124764	1	1
Giardia lamblia	Cathepsin L-like protease	0.0230238	0	0.5
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Giardia lamblia	Cysteine protease	0.0230238	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0412459	0.179105	0.179105
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.124764	1	1
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Onchocerca volvulus		0.0835179	0.594595	0.594595
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0835179	0.594595	0.594595
Onchocerca volvulus		0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Echinococcus granulosus	cathepsin l1	0.0835179	0.594595	0.594595
Trypanosoma cruzi	cruzipain precursor, putative	0.0412459	0.179105	0.179105
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0412459	0.179105	0.179105
Loa Loa (eye worm)	cysteine protease	0.124764	1	1
Loa Loa (eye worm)	ctsf protein	0.124764	1	1
Plasmodium vivax	vivapain-2	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.124764	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0642698	0.405405	0.405405
Schistosoma mansoni	cathepsin s	0.0412459	0.179105	0.179105
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0230238	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0835179	0.594595	0.594595
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0642698	0.405405	0.405405
Echinococcus multilocularis	cathepsin L cysteine protease	0.124764	1	1
Giardia lamblia	Cysteine protease	0.0230238	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Leishmania major	cathepsin L-like protease	0.124764	1	1
Loa Loa (eye worm)	hypothetical protein	0.0835179	0.594595	0.594595
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Echinococcus granulosus	cathepsin L	0.0642698	0.405405	0.405405
Loa Loa (eye worm)	hypothetical protein	0.0835179	0.594595	0.594595
Giardia lamblia	Hypothetical protein	0.0230238	0	0.5
Plasmodium vivax	vivapain-3	0.0642698	0.405405	0.405405
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Giardia lamblia	Encystation-specific protease	0.0230238	0	0.5
Leishmania major	cathepsin L-like protease	0.124764	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Giardia lamblia	Cathepsin B-like cysteine proteinase 3 precursor	0.0230238	0	0.5
Onchocerca volvulus		0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0835179	0.594595	0.594595
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Plasmodium vivax	unspecified product	0.0642698	0.405405	0.405405
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Onchocerca volvulus		0.124764	1	1
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Loa Loa (eye worm)	fibroinase	0.124764	1	1
Brugia malayi	Cathepsin L-like precursor	0.0835179	0.594595	0.594595
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0412459	0.179105	0.179105
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Brugia malayi	cathepsin L-like precursor	0.0835179	0.594595	0.594595
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Brugia malayi	Cathepsin L-like precursor	0.0835179	0.594595	0.594595
Leishmania major	cathepsin L-like protease	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Loa Loa (eye worm)	hypothetical protein	0.0412459	0.179105	0.179105
Plasmodium vivax	unspecified product	0.0412459	0.179105	0.179105
Echinococcus multilocularis	cysteine protease	0.124764	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.124764	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0642698	0.405405	0.405405
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Cysteine protease	0.0230238	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Loa Loa (eye worm)	hypothetical protein	0.0412459	0.179105	0.179105
Loa Loa (eye worm)	hypothetical protein	0.124764	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0412459	0.179105	0.179105
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Loa Loa (eye worm)	hypothetical protein	0.0835179	0.594595	0.594595
Entamoeba histolytica	cysteine protease, putative	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0642698	0.405405	0.405405
Plasmodium falciparum	cysteine proteinase falcipain 3	0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Onchocerca volvulus		0.124764	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.124764	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.124764	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.124764	1	1
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Brugia malayi	Cathepsin L-like precursor	0.124764	1	1
Entamoeba histolytica	cysteine proteinase 2	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Leishmania major	cathepsin L-like protease	0.124764	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.124764	1	1
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0835179	0.594595	0.594595
Giardia lamblia	Cathepsin L precursor	0.0230238	0	0.5
Echinococcus granulosus	cysteine protease	0.0642698	0.405405	0.405405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.124764	1	1
Leishmania major	cathepsin L-like protease	0.124764	1	1
Entamoeba histolytica	cysteine protease, putative	0.0642698	0.405405	0.405405
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.124764	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.124764	1	1
Giardia lamblia	Cathepsin B precursor	0.0230238	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.124764	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antibacterial activity against Escherichia coli by modified NCCLS method	ChEMBL.	19833520
IC50 (functional)		Antifungal activity against Candida albicans by modified NCCLS method	ChEMBL.	19833520
IC50 (functional)	= 158 nM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 infected in African green monkey (Cercopithecus aethiops) Vero cells assessed as parasite LDH activity after 72 hrs	ChEMBL.	19833520
IC50 (functional)	= 205 nM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 infected in African green monkey (Cercopithecus aethiops) (Cercopithecus aethiops) Vero cells assessed as parasite LDH activity after 72 hrs	ChEMBL.	19833520
IC50 (functional)	= 3.157 uM	Antifungal activity against Cryptococcus neoformans by modified NCCLS method	ChEMBL.	19833520
MIC (functional)		Antifungal activity against Candida albicans after 24 hrs by alamar blue assay	ChEMBL.	19833520
MIC (functional)		Antifungal activity against Cryptococcus neoformans after 24 hrs by alamar blue assay	ChEMBL.	19833520

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Cryptococcus neoformans	ChEMBL23	19833520
Plasmodium falciparum	ChEMBL23	19833520

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: CHEMBL607833

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 914819