TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 568.736 | Formula: C18H16ClIN9O3
H donors: 2 H acceptors: 5 LogP: 3.2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: [NH-]=[N+]=NC1CC(OC1n1cnc2c1nc(Cl)nc2NC(=O)c1cccc(c1)I)C(=O)NC
InChi: 1S/C18H15ClIN9O3/c1-22-16(31)11-6-10(27-28-21)17(32-11)29-7-23-12-13(25-18(19)26-14(12)29)24-15(30)8-3-2-4-9(20)5-8/h2-5,7,10-11,17H,6H2,1H3,(H,22,31)(H,24,25,26,30)
InChiKey: RMSKKCNITIXILH-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
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1088	0.2596	0.2596
Loa Loa (eye worm)	hypothetical protein	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Giardia lamblia	Cathepsin B precursor	0.0578	0.0234	0.0294
Onchocerca volvulus	Cathepsin L homolog	0.1651	0.5204	1
Onchocerca volvulus		0.1651	0.5204	1
Loa Loa (eye worm)	hypothetical protein	0.1123	0.276	0.276
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1088	0.2596	0.2007
Loa Loa (eye worm)	hypothetical protein	0.1651	0.5204	0.5204
Brugia malayi	Papain family cysteine protease containing protein	0.09	0.1724	0.1724
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.09	0.1724	0.1724
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Entamoeba histolytica	cysteine proteinase, putative	0.1123	0.276	0.2978
Trypanosoma cruzi	cysteine proteinase, putative	0.09	0.1724	0.1724
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1123	0.276	0.5084
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Brugia malayi	Papain family cysteine protease containing protein	0.09	0.1724	0.1724
Brugia malayi	Cathepsin L-like precursor	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0562	0.0162	0.0311
Echinococcus granulosus	cathepsin l1	0.1123	0.276	0.1252
Leishmania major	cathepsin L-like protease	0.1651	0.5204	0.751
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0559	0.0145	0.0145
Leishmania major	cysteine peptidase A (CPA)	0.1651	0.5204	0.751
Plasmodium vivax	vivapain-2	0.1651	0.5204	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1651	0.5204	0.5204
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1651	0.5204	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1123	0.276	0.5084
Echinococcus multilocularis	cysteine protease	0.1651	0.5204	0.4205
Onchocerca volvulus	Cathepsin L homolog	0.1651	0.5204	1
Giardia lamblia	Cathepsin B precursor	0.1088	0.2596	1
Leishmania major	cathepsin L-like protease	0.1651	0.5204	0.751
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Echinococcus granulosus	cathepsin b	0.2686	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1651	0.5204	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2686	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1651	0.5204	0.4205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0562	0.0162	0.0162
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2686	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.09	0.1724	0.3098
Plasmodium vivax	unspecified product	0.09	0.1724	0.3313
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Leishmania major	cathepsin L-like protease	0.1651	0.5204	0.751
Loa Loa (eye worm)	cathepsin B	0.1088	0.2596	0.2596
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0578	0.0234	0.0234
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Giardia lamblia	Cathepsin B precursor	0.1088	0.2596	1
Loa Loa (eye worm)	hypothetical protein	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Toxoplasma gondii	cathepsin CPL	0.1651	0.5204	1
Leishmania major	cathepsin L-like protease	0.1651	0.5204	0.751
Leishmania major	cathepsin L-like protease	0.1651	0.5204	0.751
Schistosoma mansoni	cathepsin F (C01 family)	0.1651	0.5204	0.5204
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Entamoeba histolytica	cysteine protease, putative	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.09	0.1724	0.2999
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1651	0.5204	0.4205
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1651	0.5204	0.4205
Schistosoma mansoni	cathepsin F (C01 family)	0.1123	0.276	0.276
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Loa Loa (eye worm)	ctsf protein	0.1651	0.5204	0.5204
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Echinococcus multilocularis	cathepsin b	0.2686	1	1
Echinococcus multilocularis	cathepsin b	0.2686	1	1
Leishmania major	cathepsin L-like protease	0.1837	0.6068	1
Onchocerca volvulus	Cathepsin F homolog	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	cathepsin L-like precursor	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1088	0.2596	0.4753
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0578	0.0234	0.0234
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.09	0.1724	0.1724
Leishmania major	cathepsin L-like protease	0.1837	0.6068	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1837	0.6068	0.6068
Onchocerca volvulus		0.1651	0.5204	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1651	0.5204	0.5204
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.2686	1	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0578	0.0234	0.0234
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.131	0.3625	0.3625
Entamoeba histolytica	cysteine proteinase, putative	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1651	0.5204	0.4205
Trypanosoma cruzi	cysteine peptidase, putative	0.09	0.1724	0.1724
Onchocerca volvulus		0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Echinococcus granulosus	cathepsin l1	0.1651	0.5204	0.4205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.09	0.1724	0.1724
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.09	0.1724	0.1724
Onchocerca volvulus		0.1651	0.5204	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1651	0.5204	0.4205
Leishmania major	cathepsin L-like protease	0.1837	0.6068	1
Onchocerca volvulus		0.1651	0.5204	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1651	0.5204	0.5204
Echinococcus multilocularis	cysteine protease	0.1651	0.5204	0.4205
Toxoplasma gondii	cathepsin B	0.1088	0.2596	0.4827
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.2686	1	1
Echinococcus granulosus	cathepsin b	0.2686	1	1
Onchocerca volvulus		0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	Cathepsin L-like precursor	0.1123	0.276	0.276
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Brugia malayi	Papain family cysteine protease containing protein	0.1651	0.5204	0.5204
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1
Plasmodium vivax	vivapain-3	0.09	0.1724	0.3313
Entamoeba histolytica	cysteine proteinase, putative	0.1651	0.5204	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.09	0.1724	0.2999
Giardia lamblia	Cathepsin B precursor	0.1088	0.2596	1
Loa Loa (eye worm)	fibroinase	0.1651	0.5204	0.5204
Loa Loa (eye worm)	hypothetical protein	0.2686	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.2686	1	1
Plasmodium vivax	vivapain-2	0.1651	0.5204	1
Trypanosoma cruzi	cysteine proteinase, putative	0.09	0.1724	0.1724
Trypanosoma cruzi	cruzipain precursor, putative	0.1837	0.6068	0.6068
Trypanosoma cruzi	cysteine peptidase, putative	0.1837	0.6068	0.6068
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1651	0.5204	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1651	0.5204	0.4205
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1837	0.6068	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0562	0.0162	0.0311
Trypanosoma cruzi	cysteine protease, putative	0.09	0.1724	0.1724
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1088	0.2596	0.2596
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Loa Loa (eye worm)	cysteine protease	0.1651	0.5204	0.5204
Brugia malayi	Cathepsin L-like precursor	0.1651	0.5204	0.5204
Onchocerca volvulus		0.1651	0.5204	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1837	0.6068	0.6068
Plasmodium vivax	vivapain-1	0.09	0.1724	0.3313
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1651	0.5204	0.5204
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1651	0.5204	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 18 %	Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 20(microM)	ChEMBL.	7752196
Inhibition (binding)	= 25.7 %	Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 20(microM)	ChEMBL.	7752196
Inhibition (binding)	= 27.8 %	Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 100 microM	ChEMBL.	7752196
Ki (binding)	= 0.401 uM	Binding affinity against adenosine A1 receptor from rat brain.	ChEMBL.	7752196
Ki (binding)	= 6.01 uM	Binding affinity against adenosine A3 receptor from rat brain.	ChEMBL.	7752196
Ki (binding)	= 28.1 uM	Binding affinity against adenosine A2A receptor from rat brain.	ChEMBL.	7752196
Ratio (binding)	= 0.067	Ratio of the binding affinnities against rat brain A1 and A3 receptors, KiA1/KiA3.	ChEMBL.	7752196
Ratio (binding)	= 3.3	Ratio of the concentration (20 uM) effecting adenylyl cyclase and binding affinnity against rat brain A3 receptors	ChEMBL.	7752196
Ratio (binding)	= 4.7	Ratio of the binding affinnities against rat brain A2a and A3 receptors, KiA2a/KiA3.	ChEMBL.	7752196
Ratio (binding)	= 17	Ratio of the concentration (100 uM) effecting adenylyl cyclase and binding affinnity against rat brain A3 receptors.	ChEMBL.	7752196

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: 173123

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 70967