TDR Targets

Basic information

Technical information

TDR Targets ID: 147284
Name: methyl 5-oxo-5-[(5-sulfamoyl-1,3,4-thiadiazol -2-yl)amino]pentanoate
MW: 308.335 | Formula: C8H12N4O5S2
H donors: 2 H acceptors: 6 LogP: -1.11 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CCCC(=O)Nc1nnc(s1)S(=O)(=O)N
InChi: 1S/C8H12N4O5S2/c1-17-6(14)4-2-3-5(13)10-7-11-12-8(18-7)19(9,15)16/h2-4H2,1H3,(H2,9,15,16)(H,10,11,13)
InChiKey: AAFRHFWRNUIKHG-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

5-oxo-5-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]pentanoic acid methyl ester
5-keto-5-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]valeric acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	carbonic anhydrase IV	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Carbonic anhydrase like protein 2 precursor	carbonic anhydrase IV	312 aa	270 aa	26.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Echinococcus multilocularis	amiloride sensitive cation channel 4 A	0.0029	0.6661	0.7424
Echinococcus multilocularis	carbonic anhydrase II	0.0034	0.7886	0.879
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.7886	0.879
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.7886	0.879
Brugia malayi	Degenerin-like protein ZK770.1 in chromosome I, putative	0.0029	0.6661	0.7424
Echinococcus multilocularis	Na+ channel, amiloride sensitive	0.0029	0.6661	0.7424
Loa Loa (eye worm)	amiloride-sensitive sodium channel family protein	0.0029	0.6661	0.7424
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Schistosoma mansoni	carbonic anhydrase	0.0034	0.7886	0.7886
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Leishmania major	carbonic anhydrase-like protein	0.0034	0.7886	0.5
Echinococcus granulosus	carbonic anhydrase II	0.0034	0.7886	0.879
Schistosoma mansoni	voltage-gated potassium channel	0.0041	1	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0034	0.7886	0.879
Echinococcus granulosus	protein vprbp	0.0029	0.6661	0.7424
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.7886	0.879
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Echinococcus granulosus	amiloride sensitive cation channel 4 A	0.0029	0.6661	0.7424
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0034	0.7886	0.879
Echinococcus granulosus	amiloride sensitive cation channel	0.0029	0.6661	0.7424
Schistosoma mansoni	hypothetical protein	0.0034	0.7886	0.7886
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0034	0.7886	0.879
Echinococcus granulosus	Na channel amiloride sensitive	0.0029	0.6661	0.7424
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.8972	1
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Brugia malayi	Degenerin unc-8	0.0029	0.6661	0.7424
Brugia malayi	Degenerin-like protein C41C4.5 in chromosome II, putative	0.0029	0.6661	0.7424
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0034	0.7886	0.5
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.0029	0.6661	0.6661
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Loa Loa (eye worm)	hypothetical protein	0.0032	0.7495	0.8354
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Echinococcus granulosus	amiloride sensitive cation channel 4 A	0.0029	0.6661	0.7424
Onchocerca volvulus		0.0029	0.6661	0.5
Onchocerca volvulus		0.0029	0.6661	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.8236	1
Echinococcus multilocularis	sodium channel nonvoltage gated 1 alpha	0.0029	0.6661	0.7424
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0034	0.7886	0.879
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.1028	0.1028
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.7886	0.879
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.7886	0.7886
Brugia malayi	Amiloride-sensitive sodium channel family protein	0.0029	0.6661	0.7424
Loa Loa (eye worm)	degenerin unc-8	0.0029	0.6661	0.7424
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0011	0.1028	0.1145
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Brugia malayi	amiloride-sensitive sodium channel alpha-subunit, putative	0.0029	0.6661	0.7424
Loa Loa (eye worm)	hypothetical protein	0.0034	0.7886	0.879
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.7886	0.879
Echinococcus granulosus	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Schistosoma mansoni	FMRFamide-gated Na+ channel	0.0029	0.6661	0.6661
Brugia malayi	Amiloride-sensitive sodium channel family protein	0.0029	0.6661	0.7424
Loa Loa (eye worm)	amiloride-sensitive sodium channel family protein	0.0029	0.6661	0.7424
Schistosoma mansoni	acid sensing ion channel 4 pituitary	0.0029	0.6661	0.6661
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.7886	0.7886
Loa Loa (eye worm)	carbonic anhydrase 3	0.0034	0.7886	0.879
Echinococcus multilocularis	carbonic anhydrase	0.0034	0.7886	0.879
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0034	0.7886	0.7886
Loa Loa (eye worm)	amiloride-sensitive sodium channel	0.0029	0.6661	0.7424
Echinococcus multilocularis	amiloride sensitive cation channel 4 A	0.0029	0.6661	0.7424
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.0029	0.6661	0.6661
Echinococcus granulosus	Na channel amiloride sensitive	0.0029	0.6661	0.7424
Echinococcus granulosus	carbonic anhydrase	0.0034	0.7886	0.879
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0034	0.7886	0.7886
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.0029	0.6661	0.6661
Schistosoma mansoni	amiloride-sensitive sodium channel-related	0.0029	0.6661	0.6661
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Echinococcus multilocularis	protein vprbp	0.0029	0.6661	0.7424
Plasmodium falciparum	carbonic anhydrase	0.0034	0.7886	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.8972	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0035	0.8236	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Echinococcus granulosus	amiloride sensitive sodium channel	0.0029	0.6661	0.7424
Schistosoma mansoni	voltage-gated potassium channel	0.0011	0.1028	0.1028
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.8972	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.7886	0.879
Loa Loa (eye worm)	hypothetical protein	0.0034	0.7886	0.879
Loa Loa (eye worm)	hypothetical protein	0.0011	0.1028	0.1145
Echinococcus granulosus	carbonic anhydrase	0.0034	0.7886	0.879
Brugia malayi	Degenerin mec-4	0.0029	0.6661	0.7424
Trypanosoma brucei	carbonic anhydrase-like protein	0.0034	0.7886	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0034	0.7886	0.879
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0011	0.1028	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Echinococcus multilocularis	Na+ channel, amiloride sensitive	0.0029	0.6661	0.7424
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0011	0.1028	0.1145
Echinococcus granulosus	voltage gated potassium channel	0.0011	0.1028	0.1145
Schistosoma mansoni	carbonic anhydrase-related	0.0034	0.7886	0.7886
Loa Loa (eye worm)	hypothetical protein	0.0034	0.7886	0.879
Echinococcus granulosus	sodium channel nonvoltage gated 1 alpha	0.0029	0.6661	0.7424
Echinococcus multilocularis	voltage gated potassium channel	0.0011	0.1028	0.1145
Echinococcus multilocularis	amiloride sensitive cation channel acid sensing ion channel pituitary	0.0029	0.6661	0.7424
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Loa Loa (eye worm)	hypothetical protein	0.0029	0.6661	0.7424
Echinococcus granulosus	carbonic anhydrase	0.0034	0.7886	0.879
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.8972	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0034	0.7886	0.5
Schistosoma mansoni	hypothetical protein	0.0029	0.6661	0.6661
Toxoplasma gondii	hypothetical protein	0.0034	0.7886	0.5
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424
Echinococcus multilocularis	FMRFamide activated amiloride sensitive sodium	0.0029	0.6661	0.7424

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.91 uM	Inhibition of Carbonic anhydrase enzyme in rabbits	ChEMBL.	1635066
IC50 (binding)	= 0.91 uM	Inhibition of Carbonic anhydrase enzyme in rabbits	ChEMBL.	1635066
S	= 11.5 mM	Solubility (in phosphate buffer)	ChEMBL.	1635066

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: 15665954

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 147284