TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.075 | Formula: C27H37ClN6O
H donors: 2 H acceptors: 2 LogP: 5.79 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1CN1CCCC1)Nc1nc(NCCN(CC)CC)c2c(n1)cc(cc2)Cl
InChi: 1S/C27H37ClN6O/c1-4-33(5-2)16-13-29-26-23-11-9-21(28)18-24(23)31-27(32-26)30-22-10-12-25(35-6-3)20(17-22)19-34-14-7-8-15-34/h9-12,17-18H,4-8,13-16,19H2,1-3H3,(H2,29,30,31,32)
InChiKey: XGYKJWXSQMVTGK-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
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048	0.2482	1
Toxoplasma gondii	kringle domain-containing protein	0.0053	0.2891	1
Echinococcus multilocularis	cathepsin b	0.0138	1	1
Echinococcus multilocularis	cathepsin b	0.0138	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0603	0.0603
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0603	0.0603
Toxoplasma gondii	cathepsin B	0.0048	0.2482	0.8212
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Leishmania major	hypothetical protein, conserved	0.0053	0.2891	1
Loa Loa (eye worm)	fibroinase	0.0026	0.0603	0.0603
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0603	0.2086
Brugia malayi	Papain family cysteine protease containing protein	0.0026	0.0603	0.0603
Giardia lamblia	Cathepsin B precursor	0.0048	0.2482	0.5
Loa Loa (eye worm)	cysteine protease	0.0026	0.0603	0.0603
Echinococcus granulosus	cathepsin b	0.0138	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048	0.2482	0.2482
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Onchocerca volvulus		0.0053	0.2891	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Onchocerca volvulus		0.0026	0.0603	0.2086
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048	0.2482	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0138	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Loa Loa (eye worm)	ctsf protein	0.0026	0.0603	0.0603
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	1	1
Giardia lamblia	Cathepsin B precursor	0.0048	0.2482	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2891	0.2891
Loa Loa (eye worm)	hypothetical protein	0.0138	1	1
Giardia lamblia	Cathepsin B precursor	0.0048	0.2482	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0053	0.2891	0.2891
Echinococcus granulosus	tissue type plasminogen activator	0.0053	0.2891	0.2891
Onchocerca volvulus	Cathepsin F homolog	0.0026	0.0603	0.2086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0603	0.243
Trypanosoma cruzi	cruzipain precursor, putative	0.0026	0.0603	0.0603
Schistosoma mansoni	hypothetical protein	0.0053	0.2891	0.2891
Onchocerca volvulus		0.0026	0.0603	0.2086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Loa Loa (eye worm)	cathepsin B	0.0048	0.2482	0.2482
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0.0603	0.243
Echinococcus multilocularis	tissue type plasminogen activator	0.0053	0.2891	0.2435
Loa Loa (eye worm)	TK/ROR protein kinase	0.0053	0.2891	0.2891
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048	0.2482	0.8212
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0138	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0603	1
Onchocerca volvulus		0.0026	0.0603	0.2086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Schistosoma mansoni	cathepsin F (C01 family)	0.0026	0.0603	0.0603
Plasmodium falciparum	cysteine repeat modular protein 1	0.0053	0.2891	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Echinococcus granulosus	cathepsin b	0.0138	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0138	1	1
Onchocerca volvulus		0.0026	0.0603	0.2086
Onchocerca volvulus		0.0026	0.0603	0.2086
Echinococcus granulosus	cathepsin l1	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0026	0.0603	0.0603
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2891	0.2891
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Onchocerca volvulus	Cathepsin L homolog	0.0026	0.0603	0.2086
Entamoeba histolytica	cysteine proteinase, putative	0.0026	0.0603	1
Brugia malayi	Kringle domain containing protein	0.0053	0.2891	0.2891
Brugia malayi	Cathepsin L-like precursor	0.0026	0.0603	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Onchocerca volvulus		0.0026	0.0603	0.2086
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048	0.2482	0.2482
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0053	0.2891	1
Entamoeba histolytica	cysteine protease, putative	0.0026	0.0603	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0.0603	0.243
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0.0603	0.243
Onchocerca volvulus		0.0026	0.0603	0.2086
Trypanosoma cruzi	cysteine peptidase, putative	0.0026	0.0603	0.0603
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0026	0.0603	0.0603

Activities

Activity type	Activity value	Assay description	Source	Reference
MST (functional)	day	Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 40 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	day	Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 160 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	ND 0 day	Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 640 mg/kg after sc administration	ChEMBL.	7009867
MST (functional)	ND 0 day	Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 320 mg/kg after sc administration.	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 160 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect measured against trophozoite induced Plasmodium berghei in mice at dosage of 80 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect of the compound was measured against trophozoite induced P. berghei in mice at dosage of 40 mg/kg after sc administration; no data	ChEMBL.	7009867
MST (functional)	0 day	Antimalarial effect measured against trophozoite induced P. berghei in mice at dosage of 20 mg/kg after sc administration; no data	ChEMBL.	7009867
Ratio (functional)	< 2.2	The ratio of SD90 of the quinine hydrocloride, to the SD90 of the test substance for the Dose of >34 mg/kg	ChEMBL.	7009867
SD90 (functional)	> 34 mg kg-1 day-1	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice.	ChEMBL.	7009867
SD90 (functional)	> 34 mg kg-1 day-1	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice.	ChEMBL.	7009867

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: CHEMBL29008

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 39646