TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 313.786 | Formula: C10H8ClN5OS2
H donors: 3 H acceptors: 1 LogP: 2.61 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1n[nH]c(=S)s1)N/N=C/c1ccc(cc1)Cl
InChi: 1S/C10H8ClN5OS2/c11-7-3-1-6(2-4-7)5-12-14-8(17)13-9-15-16-10(18)19-9/h1-5H,(H,16,18)(H2,13,14,15,17)/b12-5+
InChiKey: BSHHCSKFMMIYNE-LFYBBSHMSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K01672 carbonic anhydrase [EC4.2.1.1], putative	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania mexicana	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	carbonic anhydrase 3	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma congolense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus multilocularis	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma brucei gambiense	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania braziliensis	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Brugia malayi	Putative carbonic anhydrase 5 precursor	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania donovani	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania infantum	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Leishmania major	carbonic anhydrase-like protein	Get druggable targets OG5_127628	All targets in OG5_127628
Echinococcus granulosus	carbonic anhydrase II	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	Get druggable targets OG5_127628	All targets in OG5_127628
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	Get druggable targets OG5_127628	All targets in OG5_127628

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 II	260 aa	259 aa	32.0 %
Trypanosoma brucei	carbonic anhydrase-like protein	carbonic anhydrase I	261 aa	281 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0097	0.5251	0.5197
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0157	0.8641	0.8626
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0067	0.3541	0.3467
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0097	0.5251	0.5869
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0116	0.0003
Brugia malayi	hypothetical protein	0.0029	0.1366	0.1267
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.5251	0.5197
Schistosoma mansoni	ankyrin 23/unc44	0.0007	0.0113	0.000000022707
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0097	0.5251	0.5197
Brugia malayi	bZIP transcription factor family protein	0.0037	0.1814	0.1721
Echinococcus granulosus	carbonic anhydrase	0.0067	0.3541	0.3467
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0037	0.1814	0.1721
Echinococcus multilocularis	jun protein	0.0037	0.1814	0.1721
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0436	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0067	0.3541	0.3467
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0097	0.5251	0.5
Onchocerca volvulus	Netrin receptor homolog	0.0007	0.0113	0.0215
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0012	0.0436	0.0326
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0181	1	1
Loa Loa (eye worm)	hypothetical protein	0.0067	0.3541	0.3467
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0007	0.0116	0.0003
Schistosoma mansoni	egf-like domain protein	0.0012	0.0436	0.0326
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0016	0.0621	0.0513
Loa Loa (eye worm)	carbonic anhydrase 3	0.0181	1	1
Echinococcus granulosus	carbonic anhydrase	0.0067	0.3541	0.3467
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0097	0.5251	0.5197
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0181	1	1
Brugia malayi	Fibulin-1 precursor	0.0012	0.0436	0.0326
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0181	1	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.3541	0.3467
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0067	0.3541	0.3467
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0097	0.5251	1
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0157	0.8641	0.8626
Leishmania major	carbonic anhydrase-like protein	0.0181	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.3541	0.3467
Echinococcus multilocularis	fibrillin 1	0.0012	0.0436	0.0326
Echinococcus granulosus	carbonic anhydrase II	0.0181	1	1
Echinococcus multilocularis	Tolloid protein 1	0.0012	0.0436	0.0326
Onchocerca volvulus	Arrow homolog	0.0012	0.0436	0.0829
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.3541	0.3467
Schistosoma mansoni	transcription factor LCR-F1	0.0016	0.0621	0.0513
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.3541	0.3467
Toxoplasma gondii	MAPEG family protein	0.0157	0.8641	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0012	0.0436	0.0326
Echinococcus granulosus	jun protein	0.0037	0.1814	0.1721
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0097	0.5251	0.5197
Echinococcus granulosus	laminin	0.0012	0.0436	0.0326
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.3541	0.3467
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0181	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0436	0.0326
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0097	0.5251	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0012	0.0436	0.0326
Brugia malayi	Uncoordinated protein 44	0.0007	0.0113	0.000000022707
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1757	0.1663
Schistosoma mansoni	hypothetical protein	0.003	0.1423	0.1325
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.3541	0.3467
Schistosoma mansoni	hypothetical protein	0.0067	0.3541	0.3467
Trypanosoma brucei	carbonic anhydrase-like protein	0.0181	1	1
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.5251	0.5197
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0436	0.0326
Schistosoma mansoni	carbonic anhydrase	0.0067	0.3541	0.3467
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0012	0.0436	0.0326
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0181	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.5251	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0436	0.0326
Schistosoma mansoni	carbonic anhydrase-related	0.0067	0.3541	0.3467
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0012	0.0436	0.0326
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0007	0.0113	0.000000022707
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0097	0.5251	1
Echinococcus granulosus	Ankyrin	0.0007	0.0116	0.0003
Echinococcus multilocularis	carbonic anhydrase	0.0067	0.3541	0.3467
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0097	0.5251	1
Echinococcus granulosus	Tolloid protein 1	0.0012	0.0436	0.0326
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0067	0.3541	0.3467
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0097	0.5251	0.5197
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0035	0.1709	0.1614
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0067	0.3541	0.3467
Brugia malayi	Death domain containing protein	0.0007	0.0113	0.000000022707
Onchocerca volvulus		0.0029	0.1366	0.2601
Echinococcus multilocularis	Ankyrin	0.0007	0.0116	0.0003
Schistosoma mansoni	microsomal glutathione s-transferase	0.0157	0.8641	0.8626
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0181	1	1
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0012	0.0436	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0436	0.0326
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0007	0.0113	0.000000022707
Echinococcus multilocularis	laminin	0.0012	0.0436	0.0326
Plasmodium vivax	RNA helicase-1, putative	0.0097	0.5251	0.5
Echinococcus multilocularis	carbonic anhydrase II	0.0181	1	1
Brugia malayi	eukaryotic initiation factor 4A	0.0097	0.5251	0.5197
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0035	0.1709	0.1614
Treponema pallidum	ATP-dependent RNA helicase	0.0097	0.5251	0.5
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0157	0.8641	0.8626
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0113	0.000000022707
Schistosoma mansoni	jun-related protein	0.003	0.1423	0.1325
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0037	0.1814	0.1721
Schistosoma mansoni	hypothetical protein	0.0016	0.0621	0.0513
Echinococcus granulosus	carbonic anhydrase	0.0067	0.3541	0.3467
Toxoplasma gondii	hypothetical protein	0.0067	0.3541	0.3784
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.5251	0.5
Brugia malayi	hypothetical protein	0.0016	0.0621	0.0513
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.5251	0.5
Loa Loa (eye worm)	hypothetical protein	0.0067	0.3541	0.3467
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0016	0.0621	0.0513

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 13.46 uM	Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method	ChEMBL.	17822907
Ki (binding)	= 13.46 uM	Inhibition of human cloned carbonic anhydrase2 by CO2 hydration method	ChEMBL.	17822907
Ki (binding)	= 18.74 uM	Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method	ChEMBL.	17822907
Ki (binding)	= 18.74 uM	Inhibition of human cloned carbonic anhydrase1 by CO2 hydration method	ChEMBL.	17822907
Ki (binding)	= 118.22 uM	Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method	ChEMBL.	17822907
Ki (binding)	= 118.22 uM	Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method	ChEMBL.	17822907

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: CHEMBL394749

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 448544