TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 452.933 | Formula: C24H25ClN4O3
H donors: 1 H acceptors: 4 LogP: 4.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCC/N=C/1\CC(Cc2c1c(O)c1c(n2)ccc(c1)Cl)c1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C24H25ClN4O3/c1-28(2)11-3-10-26-21-12-16(15-4-7-18(8-5-15)29(31)32)13-22-23(21)24(30)19-14-17(25)6-9-20(19)27-22/h4-9,14,16H,3,10-13H2,1-2H3,(H,27,30)/b26-21+
InChiKey: YUDOEBWLNPOLQJ-YYADALCUSA-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
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0312	0.2106	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0312	0.2106	0.1552
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0468	0.3754	0.3754
Brugia malayi	cathepsin L-like precursor	0.0219	0.1117	0.1117
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0209	0.1007	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0468	0.3754	0.3754
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0176	0.0656	0.0656
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1117	0.1117
Brugia malayi	Papain family cysteine protease containing protein	0.0312	0.2106	0.2106
Trypanosoma cruzi	cysteine peptidase, putative	0.0312	0.2106	0.1552
Onchocerca volvulus		0.0312	0.2106	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0209	0.1007	0.0376
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Brugia malayi	Trypsin family protein	0.0149	0.0379	0.0379
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Echinococcus granulosus	cathepsin L cysteine protease	0.0176	0.0656	0.0605
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0219	0.1117	0.1117
Entamoeba histolytica	cysteine protease, putative	0.0312	0.2106	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0312	0.2106	0.2106
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0209	0.1007	0.0958
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Treponema pallidum	ATP-dependent RNA helicase	0.0209	0.1007	0.5
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0209	0.1007	0.1007
Onchocerca volvulus	Cathepsin L homolog	0.0312	0.2106	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0312	0.2106	0.2106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0384	0.2863	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Brugia malayi	Cathepsin L-like precursor	0.0219	0.1117	0.1117
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Plasmodium vivax	vivapain-2	0.0312	0.2106	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.2106	0.2106
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0312	0.2106	1
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0468	0.3754	0.3754
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0312	0.2106	0.2106
Loa Loa (eye worm)	hypothetical protein	0.0209	0.1007	0.1007
Onchocerca volvulus		0.0312	0.2106	1
Toxoplasma gondii	cathepsin CPL	0.0312	0.2106	0.592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Plasmodium vivax	vivapain-2	0.0312	0.2106	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0312	0.2106	0.2062
Loa Loa (eye worm)	cathepsin B	0.0384	0.2863	0.2863
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0209	0.1007	0.1591
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0149	0.0379	0.0379
Entamoeba histolytica	cysteine proteinase, putative	0.0312	0.2106	1
Leishmania major	cysteine peptidase A (CPA)	0.0312	0.2106	0.592
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0312	0.2106	1
Brugia malayi	eukaryotic initiation factor 4A	0.0209	0.1007	0.1007
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0209	0.1007	0.5
Brugia malayi	Cathepsin L-like precursor	0.0219	0.1117	0.1117
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0209	0.1007	0.1591
Loa Loa (eye worm)	cysteine protease	0.0312	0.2106	0.2106
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0312	0.2106	0.2062
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0149	0.0379	0.0379
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0209	0.1007	0.1591
Onchocerca volvulus		0.0312	0.2106	1
Plasmodium vivax	RNA helicase-1, putative	0.0209	0.1007	0.2421
Giardia lamblia	Cathepsin B precursor	0.0384	0.2863	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Onchocerca volvulus	Cathepsin L homolog	0.0312	0.2106	1
Echinococcus multilocularis	cysteine protease	0.0312	0.2106	0.2062
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0209	0.1007	0.1591
Trypanosoma cruzi	cysteine peptidase, putative	0.0312	0.2106	0.1552
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0209	0.1007	0.0958
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Brugia malayi	Papain family cysteine protease containing protein	0.0176	0.0656	0.0656
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0209	0.1007	0.2421
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0209	0.1007	0.0958
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0219	0.1117	0.209
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Onchocerca volvulus		0.0312	0.2106	1
Onchocerca volvulus		0.0312	0.2106	1
Entamoeba histolytica	cysteine proteinase, putative	0.0219	0.1117	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Echinococcus multilocularis	cysteine protease	0.0312	0.2106	0.2062
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0384	0.2863	0.2362
Echinococcus multilocularis	cathepsin L cysteine protease	0.0312	0.2106	0.2062
Giardia lamblia	Cathepsin B precursor	0.0384	0.2863	1
Echinococcus granulosus	cysteine protease	0.0176	0.0656	0.0605
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Entamoeba histolytica	cysteine proteinase, putative	0.0312	0.2106	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0384	0.2863	1
Echinococcus granulosus	cathepsin l1	0.0312	0.2106	0.2062
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0209	0.1007	0.0376
Giardia lamblia	Cathepsin B precursor	0.0384	0.2863	1
Onchocerca volvulus	Cathepsin F homolog	0.0312	0.2106	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0176	0.0656	0.0656
Echinococcus multilocularis	cathepsin b	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma cruzi	cysteine peptidase, putative	0.0312	0.2106	0.1552
Schistosoma mansoni	cathepsin F (C01 family)	0.0312	0.2106	0.2106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Onchocerca volvulus		0.0312	0.2106	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Onchocerca volvulus		0.0219	0.1117	0.4276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Echinococcus granulosus	cathepsin l1	0.0219	0.1117	0.1068
Echinococcus multilocularis	cathepsin L	0.0176	0.0656	0.0605
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0312	0.2106	0.2062
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0219	0.1117	0.0494
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1117	0.1117
Echinococcus granulosus	cathepsin L	0.0176	0.0656	0.0605
Loa Loa (eye worm)	hypothetical protein	0.1057	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1057	1	1
Echinococcus multilocularis	cathepsin b	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0119	0.0055	0.0055
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0384	0.2863	1
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0209	0.1007	0.0958
Schistosoma mansoni	cathepsin F (C01 family)	0.0219	0.1117	0.1117
Echinococcus granulosus	cathepsin b	0.1057	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0312	0.2106	0.6569
Loa Loa (eye worm)	ctsf protein	0.0312	0.2106	0.2106
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0312	0.2106	0.2062
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0176	0.0656	0.0656
Loa Loa (eye worm)	fibroinase	0.0312	0.2106	0.2106
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma cruzi	cysteine peptidase, putative	0.0312	0.2106	0.1552
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0312	0.2106	0.2062
Leishmania major	cathepsin L-like protease	0.0312	0.2106	0.592
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0209	0.1007	0.3638
Brugia malayi	Papain family cysteine protease containing protein	0.0176	0.0656	0.0656
Brugia malayi	Cathepsin L-like precursor	0.0312	0.2106	0.2106
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0384	0.2863	0.2863
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0119	0.0055	0.0055
Toxoplasma gondii	cathepsin B	0.0384	0.2863	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0209	0.1007	0.2421
Echinococcus granulosus	cathepsin b	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.2106	0.6569
Onchocerca volvulus		0.0312	0.2106	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0379	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0379	0.0379
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.2106	0.6569
Loa Loa (eye worm)	hypothetical protein	0.0219	0.1117	0.1117
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0219	0.1117	0.209

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta mean survival time (functional)	= 0.4	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 20 mg/kg dose	ChEMBL.	1404226
Delta mean survival time (functional)	= 1	Antimalarial activity of the compound was measured in mice infected with Plasmodium berghei by subcutaneous administraton at 40 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 3	Antimalarial activity was measured in mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 8.6	Antimalarial activity measured in mice infected with Plasmodium berghei by subcutaneous administraton of 160 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 11.6	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 320 mg/kg dose	ChEMBL.	1404226
Delta mean survival time (functional)	= 11.8	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg dose	ChEMBL.	1404226
Delta mean survival time (functional)	= 0.4	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 20 mg/kg dose	ChEMBL.	1404226
Delta mean survival time (functional)	= 1	Antimalarial activity of the compound was measured in mice infected with Plasmodium berghei by subcutaneous administraton at 40 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 3	Antimalarial activity was measured in mice infected with Plasmodium berghei by subcutaneous administraton of 80 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 8.6	Antimalarial activity measured in mice infected with Plasmodium berghei by subcutaneous administraton of 160 mg/kg	ChEMBL.	1404226
Delta mean survival time (functional)	= 11.6	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 320 mg/kg dose	ChEMBL.	1404226
Delta mean survival time (functional)	= 11.8	Antimalarial activity of the compound was measured against mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg dose	ChEMBL.	1404226
No. of cured mice (functional)	= 1	Antimalarial activity measured in mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg	ChEMBL.	1404226
No. of cured mice (functional)	= 1	Antimalarial activity measured in mice infected with Plasmodium berghei by subcutaneous administraton of 640 mg/kg	ChEMBL.	1404226

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: CHEMBL115124

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 201603