TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.325 | Formula: C16H19Cl2N5O2S
H donors: 2 H acceptors: 4 LogP: 3.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cnc(nc1Nc1ccc(cc1)Cl)NC1CCN(CC1)S(=O)(=O)C
InChi: 1S/C16H19Cl2N5O2S/c1-26(24,25)23-8-6-13(7-9-23)21-16-19-10-14(18)15(22-16)20-12-4-2-11(17)3-5-12/h2-5,10,13H,6-9H2,1H3,(H2,19,20,21,22)
InChiKey: APQVKVGANAAVQP-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)	ATP-binding cassette sub-family B member 2	0.001	0.0005	0.0012
Echinococcus multilocularis	aminopeptidase N	0.0118	0.4737	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0005	0.001
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0012	0.0093	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0093	0.0222
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0012	0.0093	0.025
Toxoplasma gondii	aminopeptidase n, putative	0.0012	0.0093	0.0089
Entamoeba histolytica	aminopeptidase, putative	0.0035	0.1082	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0005	0.001
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0035	0.1082	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0095	0.3748	0.8923
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0005	0.001
Brugia malayi	hypothetical protein	0.0012	0.0093	0.0187
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0035	0.1082	0.3045
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0012	0.0093	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0093	0.0222
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0005	0.001
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0005	0.001
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Onchocerca volvulus		0.0035	0.1082	0.2276
Mycobacterium ulcerans	peptide deformylase	0.0238	1	1
Onchocerca volvulus		0.0012	0.0093	0.0187
Trypanosoma brucei	Polypeptide deformylase 1	0.0091	0.3542	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0035	0.1082	0.2867
Loa Loa (eye worm)	hypothetical protein	0.0083	0.3212	0.7647
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0012	0.0093	0.025
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.0093	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0546	0.13
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0005	0.001
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0035	0.1082	0.3045
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0012	0.0093	0.0089
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0091	0.3542	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Onchocerca volvulus		0.0118	0.4737	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0012	0.0093	0.0089
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0035	0.1082	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0012	0.0093	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0106	0.4201	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0005	0.0012
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0035	0.1082	0.2867
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0012	0.0093	0.0197
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0012	0.0093	0.0822
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0012	0.0093	0.0222
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0005	0.001
Plasmodium falciparum	peptide deformylase	0.0238	1	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0005	0.001
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.1082	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0023	0.0546	0.5023
Toxoplasma gondii	aminopeptidase N, putative	0.0012	0.0093	0.0089
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.0238	1	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0035	0.1082	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0005	0.001
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0091	0.3542	1
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0023	0.0546	0.1312
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0023	0.0546	0.1153
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0005	0.001
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Echinococcus granulosus	aminopeptidase N	0.0118	0.4737	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0005	0.0012
Brugia malayi	TATA binding protein associated factor	0.0012	0.0093	0.0187
Leishmania major	polypeptide deformylase-like protein, putative	0.0091	0.3542	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0035	0.1082	0.2867
Trypanosoma brucei	Peptide deformylase 2	0.0091	0.3542	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0012	0.0093	0.0197
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0005	0.001
Brugia malayi	Peptidase family M1 containing protein	0.0035	0.1082	0.2276
Brugia malayi	Peptidase family M1 containing protein	0.0012	0.0093	0.0187
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0005	0.0012
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0093	0.0222
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0012	0.0093	0.0197
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0035	0.1082	0.2867
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0012	0.0093	0.0822
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0005	0.001
Mycobacterium ulcerans	aminopeptidase N PepN	0.0035	0.1082	0.0998
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0035	0.1082	0.2284
Plasmodium vivax	peptide deformylase, putative	0.0238	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0005	0.001
Trypanosoma cruzi	aminopeptidase, putative	0.0035	0.1082	0.2867
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0005	0.001
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0035	0.1082	0.2867
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.0238	1	1
Loa Loa (eye worm)	TATA binding protein associated factor	0.0012	0.0093	0.0222
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0035	0.1082	0.2284
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0091	0.3542	1
Brugia malayi	Peptidase family M1 containing protein	0.0118	0.4737	1
Brugia malayi	hypothetical protein	0.0035	0.1082	0.2276
Loa Loa (eye worm)	aminopeptidase N	0.0035	0.1082	0.2576
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0091	0.3542	1
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0012	0.0093	0.0089
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.0238	1	0.5
Treponema pallidum	polypeptide deformylase (def)	0.0238	1	0.5
Toxoplasma gondii	hypothetical protein	0.0238	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0546	0.13
Toxoplasma gondii	aminopeptidase N protein	0.0012	0.0093	0.0089

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 200 uM	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	25016234

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: CHEMBL3322240

Bibliographic References

No literature references available for this target.

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Detailed information for compound 923487