TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 509.539 | Formula: C28H22F3NO3S
H donors: 0 H acceptors: 1 LogP: 7.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCC1(Oc2ccccc2n2c(C1=O)ccc2)c1ccc(cc1)CSc1ccc(cc1)OC(F)(F)F
InChi: 1S/C28H22F3NO3S/c1-2-27(26(33)24-7-5-17-32(24)23-6-3-4-8-25(23)35-27)20-11-9-19(10-12-20)18-36-22-15-13-21(14-16-22)34-28(29,30)31/h3-17H,2,18H2,1H3
InChiKey: FIGADDYZCAYLJD-UHFFFAOYSA-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	adenosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma congolense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus multilocularis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania braziliensis	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	putative adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania mexicana	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Brugia malayi	Adenosine kinase-like	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania major	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Cryptosporidium parvum	adenosine kinase like ribokinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania donovani	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania infantum	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	adenosine kinase, putative	adenosine kinase	345 aa	337 aa	35.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	V-type H(+)-translocating pyrophosphatase, putative	0.0354	0.6876	1
Brugia malayi	Adenosine kinase-like	0.0105	0.154	0.154
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.05	1	1
Loa Loa (eye worm)	hypothetical protein	0.0298	0.5676	0.5676
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0298	0.5676	0.5676
Leishmania major	glutamine synthetase, putative	0.0369	0.719	0.719
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0298	0.5676	0.5676
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II)	0.0237	0.4371	1
Echinococcus granulosus	carbonic anhydrase	0.0298	0.5676	0.5676
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0298	0.5676	0.5676
Leishmania major	carbonic anhydrase-like protein	0.05	1	1
Trypanosoma cruzi	glutamine synthetase, putative	0.0369	0.719	0.719
Trypanosoma cruzi	vacuolar-type proton translocating pyrophosphatase 1	0.0354	0.6876	0.6876
Wolbachia endosymbiont of Brugia malayi	glutamine synthetase	0.0093	0.1284	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0298	0.5676	0.5676
Brugia malayi	glutamine synthetase	0.0132	0.2109	0.2109
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0298	0.5676	0.5676
Echinococcus granulosus	carbonic anhydrase II	0.05	1	1
Leishmania major	adenosine kinase, putative	0.0105	0.154	0.154
Schistosoma mansoni	adenosine kinase	0.0105	0.154	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0105	0.154	0.154
Schistosoma mansoni	hypothetical protein	0.0298	0.5676	0.5039
Trichomonas vaginalis	glutamine synthetase-bacteria, putative	0.0093	0.1284	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.05	1	1
Leishmania major	vacuolar-type proton translocating pyrophosphatase 1, putative	0.0354	0.6876	0.6876
Trypanosoma brucei	glutamine synthetase, putative	0.0369	0.719	0.719
Treponema pallidum	1-pyrroline-5-carboxylate reductase (proC)	0.0033	0	0.5
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.05	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0298	0.5676	0.5039
Mycobacterium ulcerans	glutamine synthetase GlnA1	0.0237	0.4371	1
Schistosoma mansoni	carbonic anhydrase-related	0.0298	0.5676	0.5039
Echinococcus granulosus	adenosine kinase	0.0105	0.154	0.154
Echinococcus multilocularis	adenosine kinase	0.0105	0.154	0.154
Loa Loa (eye worm)	hypothetical protein	0.0298	0.5676	0.5676
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.05	1	1
Toxoplasma gondii	glutamine synthetase, type I, putative	0.0237	0.4371	0.6357
Schistosoma mansoni	glutamine synthetase 1 2 (glutamate-amonia ligase) (gs)	0.0369	0.719	0.6776
Trypanosoma brucei	Pyrophosphate-energized vacuolar membrane proton pump 1	0.0354	0.6876	0.6876
Plasmodium vivax	glutamine synthetase, putative	0.0237	0.4371	0.6357
Trypanosoma brucei	Pyrophosphate-energized vacuolar membrane proton pump 2, putative	0.0354	0.6876	0.6876
Schistosoma mansoni	carbonic anhydrase-related	0.0298	0.5676	0.5039
Plasmodium falciparum	V-type H(+)-translocating pyrophosphatase, putative	0.0354	0.6876	1
Mycobacterium ulcerans	hypothetical protein	0.0093	0.1284	0.2937
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.05	1	1
Echinococcus multilocularis	carbonic anhydrase	0.0298	0.5676	0.5676
Plasmodium falciparum	carbonic anhydrase	0.0298	0.5676	0.8254
Echinococcus multilocularis	glutamine synthetase	0.0369	0.719	0.719
Toxoplasma gondii	hypothetical protein	0.0298	0.5676	0.8254
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0298	0.5676	0.5676
Mycobacterium tuberculosis	Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I)	0.0093	0.1284	0.2937
Toxoplasma gondii	V-type H(+)-translocating pyrophosphatase VP1	0.0354	0.6876	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.05	1	1
Plasmodium vivax	vacuolar-type H+ pumping pyrophosphatase, putative	0.0354	0.6876	1
Trypanosoma cruzi	Vacuolar proton pyrophosphatase 1, putative	0.0354	0.6876	0.6876
Loa Loa (eye worm)	carbonic anhydrase 3	0.05	1	1
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.154	0.154
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0298	0.5676	0.5676
Plasmodium falciparum	glutamine synthetase, putative	0.0237	0.4371	0.6357
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.154	0.154
Echinococcus granulosus	carbonic anhydrase	0.0298	0.5676	0.5676
Echinococcus granulosus	carbonic anhydrase	0.0298	0.5676	0.5676
Trypanosoma cruzi	glutamine synthetase, putative	0.0369	0.719	0.719
Schistosoma mansoni	carbonic anhydrase	0.0298	0.5676	0.5039
Echinococcus multilocularis	carbonic anhydrase	0.0298	0.5676	0.5676
Schistosoma mansoni	adenosine kinase	0.0105	0.154	0.0293
Echinococcus granulosus	glutamine synthetase	0.0369	0.719	0.719
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.154	0.2239
Loa Loa (eye worm)	Gln-2 protein	0.0237	0.4371	0.4371
Entamoeba histolytica	glutamine synthetase, putative	0.0093	0.1284	0.5
Onchocerca volvulus	Glutamine synthetase homolog	0.0237	0.4371	1
Entamoeba histolytica	glutamine synthetase, putative	0.0093	0.1284	0.5
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.154	0.154
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.05	1	1
Mycobacterium leprae	PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II)	0.0237	0.4371	1
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.154	0.154
Echinococcus multilocularis	carbonic anhydrase II	0.05	1	1
Plasmodium falciparum	V-type K+-independent H+-translocating inorganic pyrophosphatase	0.0354	0.6876	1
Loa Loa (eye worm)	hypothetical protein	0.0298	0.5676	0.5676
Trichomonas vaginalis	glutamine synthetase, putative	0.0093	0.1284	1
Mycobacterium ulcerans	glutamine synthetase	0.0237	0.4371	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.7 uM	Inhibition of human adenosine kinase	ChEMBL.	21319802

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: CHEMBL1688508

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 1499138