TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 475.581 | Formula: C31H29N3O2
H donors: 2 H acceptors: 3 LogP: 7.62 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1nc2ccccc2c(c1)C12CC3CC(C2)CC(C1)C3)NNC(=O)c1cccc2c1cccc2
InChi: 1S/C31H29N3O2/c35-29(24-10-5-7-22-6-1-2-8-23(22)24)33-34-30(36)28-15-26(25-9-3-4-11-27(25)32-28)31-16-19-12-20(17-31)14-21(13-19)18-31/h1-11,15,19-21H,12-14,16-18H2,(H,33,35)(H,34,36)
InChiKey: TWWJEFLRIUCXCL-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

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 multilocularis	glycoprotein Antigen 5	0.011505	0.329737	0.450628
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00295424	0.033801	0.115513
Brugia malayi	dihydrofolate reductase family protein	0.00894212	0.241037	0.349066
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Onchocerca volvulus		0.011505	0.329737	0.47752
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0308716	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	thymidylate synthase	0.0219295	0.69052	1
Brugia malayi	hypothetical protein	0.011505	0.329737	0.47752
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Entamoeba histolytica	cysteine proteinase, putative	0.00295424	0.033801	1
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Onchocerca volvulus		0.011505	0.329737	0.47752
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Onchocerca volvulus		0.011505	0.329737	0.47752
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00295424	0.033801	0.0489501
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0219295	0.69052	1
Brugia malayi	Trypsin family protein	0.011505	0.329737	0.47752
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Brugia malayi	Dihydrofolate reductase	0.00894212	0.241037	0.349066
Echinococcus granulosus	enteropeptidase	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Echinococcus multilocularis	dihydrofolate reductase	0.00894212	0.241037	0.315563
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	dihydrofolate reductase	0.00894212	0.241037	0.349066
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0308716	1	1
Loa Loa (eye worm)	cysteine protease	0.00295424	0.033801	0.0489501
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00295424	0.033801	0.0489501
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.011505	0.329737	0.47752
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Schistosoma mansoni	cathepsin F (C01 family)	0.00295424	0.033801	0.0489501
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Echinococcus granulosus	Mastin	0.011505	0.329737	0.47752
Trypanosoma cruzi	cysteine peptidase, putative	0.00295424	0.033801	0.033801
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0219295	0.69052	1
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Loa Loa (eye worm)	trypsin family protein	0.011505	0.329737	0.47752
Mycobacterium ulcerans	hypothetical protein	0.011505	0.329737	0.197338
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Echinococcus multilocularis	thymidylate synthase	0.0219295	0.69052	1
Onchocerca volvulus		0.0219295	0.69052	1
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Echinococcus multilocularis	Mastin	0.011505	0.329737	0.450628
Brugia malayi	Trypsin family protein	0.011505	0.329737	0.47752
Onchocerca volvulus	Cathepsin F homolog	0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Echinococcus granulosus	glycoprotein Antigen 5	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Entamoeba histolytica	cysteine proteinase, putative	0.00295424	0.033801	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00295424	0.033801	0.0489501
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0308716	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Brugia malayi	Papain family cysteine protease containing protein	0.00295424	0.033801	0.0489501
Onchocerca volvulus	Cathepsin L homolog	0.00295424	0.033801	0.0489501
Entamoeba histolytica	cysteine protease, putative	0.00295424	0.033801	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0308716	1	1
Brugia malayi	Trypsin-like protease protein 5	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Brugia malayi	thymidylate synthase	0.0219295	0.69052	1
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Loa Loa (eye worm)	fibroinase	0.00295424	0.033801	0.0489501
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Echinococcus granulosus	cathepsin l1	0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	hypothetical protein	0.00295424	0.033801	0.0489501
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.011505	0.329737	0.47752
Onchocerca volvulus	Cathepsin L homolog	0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Brugia malayi	Trypsin family protein	0.011505	0.329737	0.47752
Echinococcus granulosus	dihydrofolate reductase	0.00894212	0.241037	0.349066
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.011505	0.329737	0.47752
Brugia malayi	Trypsin family protein	0.011505	0.329737	0.47752
Brugia malayi	Cathepsin L-like precursor	0.00295424	0.033801	0.0489501
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Trypanosoma cruzi	cruzipain precursor, putative	0.00295424	0.033801	0.033801
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.450628
Echinococcus granulosus	thymidylate synthase	0.0219295	0.69052	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Schistosoma mansoni	hypothetical protein	0.011505	0.329737	0.47752
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0308716	1	1
Mycobacterium tuberculosis	Hypothetical protein	0.0104325	0.292617	0.114754
Chlamydia trachomatis	dihydrofolate reductase	0.00894212	0.241037	0.5
Mycobacterium ulcerans	thymidylate synthase	0.0219295	0.69052	1
Echinococcus multilocularis	enteropeptidase	0.011505	0.329737	0.450628
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0104325	0.292617	0.292617
Trichomonas vaginalis	conserved hypothetical protein	0.0104325	0.292617	1
Onchocerca volvulus		0.011505	0.329737	0.47752
Echinococcus granulosus	transmembrane protease serine 3	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00295424	0.033801	0.0489501
Brugia malayi	hypothetical protein	0.0104325	0.292617	0.423763
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Echinococcus multilocularis	transmembrane protease serine 3	0.011505	0.329737	0.450628
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Trypanosoma cruzi	cysteine peptidase, putative	0.00295424	0.033801	0.033801
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0219295	0.69052	1
Schistosoma mansoni	hypothetical protein	0.011505	0.329737	0.47752
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.011505	0.329737	0.47752
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Onchocerca volvulus		0.00295424	0.033801	0.0489501
Schistosoma mansoni	cercarial elastase (S01 family)	0.011505	0.329737	0.47752
Schistosoma mansoni	dihydrofolate reductase	0.00894212	0.241037	0.349066
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Onchocerca volvulus		0.011505	0.329737	0.47752
Onchocerca volvulus		0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	ctsf protein	0.00295424	0.033801	0.0489501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00295424	0.033801	0.115513
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.011505	0.329737	0.450628
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00295424	0.033801	0.0489501
Loa Loa (eye worm)	hypothetical protein	0.011505	0.329737	0.47752
Trypanosoma cruzi	cysteine peptidase, putative	0.00295424	0.033801	0.033801
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0308716	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00295424	0.033801	0.115513
Trypanosoma cruzi	cysteine peptidase, putative	0.00295424	0.033801	0.033801

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.35	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809
Inhibition (functional)	= 88 %	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain at 6.25 ug/ml by microplate alamar blue assay	ChEMBL.	25089809
MIC=>90 (functional)	= 6.25 ug ml-1	Antitubercular activity against Mycobacterium tuberculosis H37Rv strain by BACTEC 460 radiometric assay	ChEMBL.	25089809

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mycobacterium tuberculosis		25089809

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: CHEMBL3330938

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 928837