TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 328.775 | Formula: C12H13ClN4O3S
H donors: 3 H acceptors: 4 LogP: 1.26 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NS(=O)(=O)c1ccc(cc1)Cl)NCCc1nc[nH]c1
InChi: 1S/C12H13ClN4O3S/c13-9-1-3-11(4-2-9)21(19,20)17-12(18)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H2,15,17,18)
InChiKey: CQJKKOMBLFDJGW-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
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1073	0.1073
Schistosoma mansoni	hypothetical protein	0.006	0.0173	0.0115
Brugia malayi	Cytochrome P450 family protein	0.0053	0.0059	0.0141
Brugia malayi	bZIP transcription factor family protein	0.0091	0.0627	0.1491
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Plasmodium vivax	hypothetical protein, conserved	0.006	0.0173	0.5
Onchocerca volvulus		0.0071	0.0336	0.09
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0091	0.0627	0.0462
Plasmodium falciparum	phd finger protein, putative	0.006	0.0173	0.5
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	0.3538	1
Loa Loa (eye worm)	PHD-finger family protein	0.006	0.0173	0.0173
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0137	0.1322	0.1271
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.1356	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0262	0.3183	0.3062
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.1356	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0053	0.0059	0.0059
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0137	0.1322	0.1271
Brugia malayi	hypothetical protein	0.033	0.4204	1
Echinococcus multilocularis	geminin	0.0351	0.4509	0.4412
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.006	0.0173	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Schistosoma mansoni	jumonji domain containing protein	0.0221	0.2576	0.2532
Brugia malayi	PHD-finger family protein	0.006	0.0173	0.0413
Echinococcus multilocularis	lysine specific demethylase 5A	0.0137	0.1322	0.1169
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0091	0.0627	0.0462
Toxoplasma gondii	PHD-finger domain-containing protein	0.006	0.0173	0.5
Echinococcus multilocularis	jumonji domain containing protein	0.0084	0.0526	0.0359
Echinococcus granulosus	jun protein	0.0091	0.0627	0.0462
Loa Loa (eye worm)	hypothetical protein	0.0088	0.059	0.059
Onchocerca volvulus		0.0259	0.3136	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.3538	0.5
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.006	0.0173	0.0115
Echinococcus multilocularis	survival motor neuron protein 1	0.0258	0.3129	0.3008
Schistosoma mansoni	hypothetical protein	0.0351	0.4509	0.4476
Echinococcus multilocularis	jun protein	0.0091	0.0627	0.0462
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0127	0.1175	0.1019
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0125	0.1133	0.1133
Echinococcus granulosus	lysine specific demethylase 5A	0.0137	0.1322	0.1169
Brugia malayi	hypothetical protein	0.0071	0.0336	0.0799
Onchocerca volvulus	Alhambra homolog	0.006	0.0173	0.0371
Schistosoma mansoni	lipoxygenase	0.0127	0.1175	0.1122
Brugia malayi	jmjC domain containing protein	0.0137	0.1322	0.3145
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	0.3538	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Schistosoma mansoni	hypothetical protein	0.0074	0.0373	0.0316
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0719	1	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0719	1	1
Schistosoma mansoni	hypothetical protein	0.0351	0.4509	0.4476
Brugia malayi	Bromodomain containing protein	0.006	0.0173	0.0413
Brugia malayi	jmjC domain containing protein	0.0262	0.3183	0.757
Echinococcus granulosus	survival motor neuron protein 1	0.0258	0.3129	0.3008
Echinococcus granulosus	geminin	0.0351	0.4509	0.4412
Loa Loa (eye worm)	jmjC domain-containing protein	0.0137	0.1322	0.1322
Schistosoma mansoni	lipoxygenase	0.0089	0.0602	0.0546
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0262	0.3183	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0258	0.3129	0.3129
Loa Loa (eye worm)	hypothetical protein	0.006	0.0173	0.0173
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0053	0.0059	0.0141
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0719	1	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0227	0.2667	0.2667
Brugia malayi	Pre-SET motif family protein	0.0227	0.2667	0.6343
Brugia malayi	hypothetical protein	0.0258	0.3129	0.7443
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.1356	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0127	0.1175	0.1019
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.3538	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0084	0.0526	0.0359
Schistosoma mansoni	jun-related protein	0.0074	0.0373	0.0316
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.3538	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ka (binding)	= 0.003 uM	In vitro binding affinity against human carbonic anhydrase I (hCA-I human cloned isozyme).	ChEMBL.	10450978
Ka (binding)	= 0.003 uM	In vitro binding affinity against human carbonic anhydrase I (hCA-I human cloned isozyme).	ChEMBL.	10450978
Ka (binding)	= 0.01 uM	In vitro inhibitory activity against bovine carbonic anhydrase IV (bCA IV) purified from lung microsomes.	ChEMBL.	10450978
Ka (binding)	= 0.01 uM	In vitro inhibitory activity against bovine carbonic anhydrase IV (bCA IV) purified from lung microsomes.	ChEMBL.	10450978
Ka (binding)	= 0.08 uM	In vitro binding affinity against human carbonic anhydrase II (hCA-II human cloned isozyme).	ChEMBL.	10450978
Ka (binding)	= 0.08 uM	In vitro binding affinity against human carbonic anhydrase II (hCA-II human cloned isozyme).	ChEMBL.	10450978

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: CHEMBL62605

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 102691