TDR Targets

Basic information

Technical information

TDR Targets ID: 319696
Name: sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylp yrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfona te
MW: 422.39 | Formula: C18H15N4NaO5S
H donors: 0 H acceptors: 7 LogP: 0.9 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2ccc(cc2c2c1C(=O)N(C2=O)c1c(C)nn(c1C)C)S(=O)(=O)[O-].[Na+]
InChi: 1S/C18H16N4O5S.Na/c1-8-14-15(12-7-11(28(25,26)27)5-6-13(12)19-8)18(24)22(17(14)23)16-9(2)20-21(4)10(16)3;/h5-7H,1-4H3,(H,25,26,27);/q;+1/p-1
InChiKey: HRWBTWYIVJKPGG-UHFFFAOYSA-M

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

sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethyl-4-pyrazolyl)-8-pyrrolo[3,4-c]quinolinesulfonate
sodium 1,3-diketo-4-methyl-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0108	0.093	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0157	0.2924	0.2924
Loa Loa (eye worm)	cathepsin B	0.0127	0.1716	0.0866
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.1421	0.1421
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Giardia lamblia	Cathepsin B precursor	0.0127	0.1716	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Onchocerca volvulus	Cathepsin L homolog	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Echinococcus multilocularis	caspase	0.012	0.1421	0.1421
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0108	0.093	0.3182
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.1421	0.1421
Entamoeba histolytica	cysteine proteinase, putative	0.0157	0.2924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Echinococcus granulosus	caspase 3	0.0088	0.0111	0.0111
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0157	0.2924	1
Echinococcus granulosus	cathepsin b	0.033	1	1
Echinococcus multilocularis	cysteine protease	0.0157	0.2924	0.2924
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0157	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Plasmodium vivax	vivapain-2	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0157	0.2924	0.2924
Echinococcus multilocularis	cathepsin L cysteine protease	0.0157	0.2924	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0157	0.2924	0.2924
Leishmania major	cysteine peptidase A (CPA)	0.0157	0.2924	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0157	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Echinococcus granulosus	caspase	0.012	0.1421	0.1421
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.033	1	1
Loa Loa (eye worm)	ctsf protein	0.0157	0.2924	0.2198
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.033	1	1
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Echinococcus multilocularis	cathepsin b	0.033	1	1
Echinococcus granulosus	cathepsin b	0.033	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Loa Loa (eye worm)	fibroinase	0.0157	0.2924	0.2198
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Onchocerca volvulus		0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0127	0.1716	0.5868
Trypanosoma cruzi	cruzipain precursor, putative	0.0157	0.2924	0.2924
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0127	0.1716	0.5868
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0157	0.2924	0.2924
Echinococcus multilocularis	cysteine protease	0.0157	0.2924	0.2924
Schistosoma mansoni	cathepsin F (C01 family)	0.0157	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.033	1	1
Giardia lamblia	Cathepsin B precursor	0.0127	0.1716	0.5
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Loa Loa (eye worm)	cysteine protease	0.0157	0.2924	0.2198
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0108	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Brugia malayi	cathepsin L-like precursor	0.0108	0.093	0.093
Entamoeba histolytica	cysteine proteinase, putative	0.0108	0.093	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0157	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0157	0.2924	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0157	0.2924	0.2924
Onchocerca volvulus	Cathepsin L homolog	0.0157	0.2924	1
Brugia malayi	Papain family cysteine protease containing protein	0.0157	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Echinococcus multilocularis	caspase 3	0.0088	0.0111	0.0111
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Echinococcus granulosus	cathepsin l1	0.0157	0.2924	0.2924
Brugia malayi	Cathepsin L-like precursor	0.0157	0.2924	0.2924
Onchocerca volvulus		0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Onchocerca volvulus		0.0157	0.2924	1
Echinococcus granulosus	cathepsin l1	0.0108	0.093	0.093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Giardia lamblia	Cathepsin B precursor	0.0127	0.1716	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0157	0.2924	0.2924
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0157	0.2924	0.2198
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0157	0.2924	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0108	0.093	0.093
Loa Loa (eye worm)	hypothetical protein	0.0157	0.2924	0.2198
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.1421	0.1421
Onchocerca volvulus		0.0157	0.2924	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0108	0.093	0.093
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0157	0.2924	0.2924
Entamoeba histolytica	cysteine protease, putative	0.0157	0.2924	1
Loa Loa (eye worm)	hypothetical protein	0.033	1	1
Leishmania major	cathepsin L-like protease	0.0157	0.2924	1
Echinococcus multilocularis	cathepsin b	0.033	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.033	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.033	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0127	0.1716	0.1716
Toxoplasma gondii	cathepsin CPL	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1
Onchocerca volvulus		0.0157	0.2924	1
Onchocerca volvulus		0.0157	0.2924	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.1421	0.1421
Onchocerca volvulus		0.0157	0.2924	1
Brugia malayi	Cathepsin L-like precursor	0.0108	0.093	0.093
Plasmodium vivax	vivapain-2	0.0157	0.2924	1
Onchocerca volvulus	Cathepsin F homolog	0.0157	0.2924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0157	0.2924	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0108	0.093	0.093
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0157	0.2924	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0157	0.2924	0.2198
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0127	0.1716	0.1716
Echinococcus multilocularis	cathepsin L cysteine protease	0.0157	0.2924	0.2924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0157	0.2924	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.14 uM	In vitro inhibitory concentration measured against caspase-3	ChEMBL.	15780618
IC50 (binding)	= 0.14 uM	In vitro inhibitory concentration measured against caspase-3	ChEMBL.	15780618

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

PubChem: 23672868

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 319696