TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.373 | Formula: C22H25Cl2N5
H donors: 2 H acceptors: 2 LogP: 6.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CN(C1CCC(CC1)Nc1nc(Nc2cc(Cl)cc(c2)Cl)c2c(n1)cccc2)C
InChi: 1S/C22H25Cl2N5/c1-29(2)18-9-7-16(8-10-18)26-22-27-20-6-4-3-5-19(20)21(28-22)25-17-12-14(23)11-15(24)13-17/h3-6,11-13,16,18H,7-10H2,1-2H3,(H2,25,26,27,28)
InChiKey: BNWAUBQCQPMODD-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
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.2895	1	1
Echinococcus granulosus	acetylcholinesterase	0.2895	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.2895	1	1
Brugia malayi	Carboxylesterase family protein	0.2895	1	1
Brugia malayi	Carboxylesterase family protein	0.0489	0.0335	0.0335
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0489	0.0335	0.0335
Echinococcus multilocularis	acetylcholinesterase	0.2895	1	1
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Echinococcus granulosus	acetylcholinesterase	0.2895	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0489	0.0335	0.0335
Brugia malayi	Carboxylesterase family protein	0.0489	0.0335	0.0335
Brugia malayi	hypothetical protein	0.0489	0.0335	0.0335
Echinococcus multilocularis	acetylcholinesterase	0.2895	1	1
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0489	0.0335	0.5
Loa Loa (eye worm)	carboxylesterase	0.2895	1	1
Brugia malayi	Carboxylesterase family protein	0.0489	0.0335	0.0335
Echinococcus granulosus	neuroligin	0.0489	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Onchocerca volvulus		0.0489	0.0335	0.5
Loa Loa (eye worm)	carboxylesterase	0.0489	0.0335	0.0335
Loa Loa (eye worm)	carboxylesterase	0.0489	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Echinococcus granulosus	para nitrobenzyl esterase	0.0489	0.0335	0.0335
Schistosoma mansoni	acetylcholinesterase	0.0489	0.0335	0.0335
Loa Loa (eye worm)	hypothetical protein	0.2895	1	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0489	0.0335	0.0335
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.2895	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0489	0.0335	0.0335
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0489	0.0335	0.0335
Onchocerca volvulus		0.0489	0.0335	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0489	0.0335	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0489	0.0335	0.0335
Trichomonas vaginalis	spcc417.12 protein, putative	0.0489	0.0335	0.5
Brugia malayi	Carboxylesterase family protein	0.0489	0.0335	0.0335
Echinococcus multilocularis	para nitrobenzyl esterase	0.0489	0.0335	0.0335
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0489	0.0335	0.5
Loa Loa (eye worm)	hypothetical protein	0.0489	0.0335	0.0335
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0489	0.0335	0.0335
Echinococcus multilocularis	carboxylesterase 5A	0.2895	1	1
Echinococcus multilocularis	neuroligin	0.0489	0.0335	0.0335
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0489	0.0335	0.0335
Onchocerca volvulus		0.0489	0.0335	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0489	0.0335	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0489	0.0335	0.0335
Echinococcus granulosus	carboxylesterase 5A	0.2895	1	1
Schistosoma mansoni	gliotactin	0.0489	0.0335	0.0335
Mycobacterium ulcerans	carboxylesterase, LipT	0.0489	0.0335	0.5
Onchocerca volvulus		0.0489	0.0335	0.5
Onchocerca volvulus		0.0489	0.0335	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MST (functional)	= -0.2 day	Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice at dosage of 20 mg/kg after subcutaneous administration.	ChEMBL.	7009867
MST (functional)	= -0.2 day	Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice at dosage of 20 mg/kg after subcutaneous administration.	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 Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg	ChEMBL.	7009867
MST (functional)	ND 0 day	Antimalarial effect against trophozoite-induced Plasmodium berghei in mice.	ChEMBL.	7009867
MST (functional)	= 0 day	Antimalarial effect of the compound was measured against trophozoite induced Plasmodium berghei in mice after subcutaneous administration at 40 mg/kg	ChEMBL.	7009867
MST (functional)	= 1.2 day	Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 80 mg/kg after sc administration.	ChEMBL.	7009867
MST (functional)	= 1.2 day	Antimalarial effect measured in trophozoite induced P. berghei mice at dose of 80 mg/kg after sc administration.	ChEMBL.	7009867
MST (functional)	= 2.6 day	Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration.	ChEMBL.	7009867
MST (functional)	= 2.6 day	Antimalarial effect against trophozoite induced Plasmodium berghei in mice at dosage of 160 mg/kg after subcutaneous administration.	ChEMBL.	7009867
No. of survivals (functional)	= 5	Number of mice cured at a dose of 640 mg/kg sc	ChEMBL.	7009867
No. of survivals (functional)	= 5	Number of mice cured at a dose of 640 mg/kg sc	ChEMBL.	7009867
Ratio (functional)	ND 0	The ratio of SD90 of the quinine hydrocloride, to the SD90 of the test substance for the Dose of mg/kg	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: CHEMBL417489

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 40180