TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.552 | Formula: C28H21F3N4O2S
H donors: 2 H acceptors: 3 LogP: 7.84 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1)Nc1nc2sccc2c(n1)c1ccc(cc1)OC(F)(F)F)Nc1c(C)cccc1C
InChi: 1S/C28H21F3N4O2S/c1-16-4-3-5-17(2)23(16)33-25(36)19-6-10-20(11-7-19)32-27-34-24(22-14-15-38-26(22)35-27)18-8-12-21(13-9-18)37-28(29,30)31/h3-15H,1-2H3,(H,33,36)(H,32,34,35)
InChiKey: KSKRJYPXKSFVPR-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
Echinococcus multilocularis	acetylcholinesterase	0.0346	0.9256	0.9256
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0525	0.0525
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0525	0.0525
Brugia malayi	Carboxylesterase family protein	0.0059	0.0826	0.0826
Loa Loa (eye worm)	carboxylesterase	0.0346	0.9256	0.9256
Brugia malayi	hypothetical protein	0.0059	0.0826	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0652	0.0652
Onchocerca volvulus		0.0059	0.0826	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0525	0.0525
Echinococcus granulosus	acetylcholinesterase	0.0346	0.9256	0.9256
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0525	0.0525
Schistosoma mansoni	ABC transporter	0.0033	0.0079	0.0079
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0221	0.0221
Echinococcus multilocularis	neuroligin	0.0059	0.0826	0.0826
Onchocerca volvulus		0.0059	0.0826	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0221	0.4855
Trichomonas vaginalis	spcc417.12 protein, putative	0.0059	0.0826	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Onchocerca volvulus		0.0059	0.0826	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0525	0.0525
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0165	0.0165
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0525	0.0525
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0059	0.0826	0.0826
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0039	0.0252	1
Schistosoma mansoni	hypothetical protein	0.0357	0.9577	0.9577
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0525	0.0525
Trypanosoma brucei	ABC transporter, putative	0.0039	0.0252	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0372	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0346	0.9256	0.9256
Schistosoma mansoni	BC026374 protein (S09 family)	0.0059	0.0826	0.0826
Echinococcus multilocularis	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Brugia malayi	Carboxylesterase family protein	0.0346	0.9256	0.9256
Entamoeba histolytica	hypothetical protein	0.0038	0.0221	0.4855
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0039	0.0252	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.0826	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0059	0.0826	1
Brugia malayi	Carboxylesterase family protein	0.0059	0.0826	0.0826
Schistosoma mansoni	hypothetical protein	0.0033	0.0065	0.0065
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0652	0.0652
Entamoeba histolytica	hypothetical protein	0.0038	0.0221	0.4855
Schistosoma mansoni	gliotactin	0.0059	0.0826	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Brugia malayi	Carboxylesterase family protein	0.0059	0.0826	0.0826
Plasmodium falciparum	ABC transporter G family member 2	0.0039	0.0252	1
Loa Loa (eye worm)	hypothetical protein	0.0346	0.9256	0.9256
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0059	0.0826	1
Giardia lamblia	ABC transporter	0.0038	0.0239	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0525	0.0525
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0039	0.0252	1
Echinococcus granulosus	neuroligin	0.0059	0.0826	0.0826
Echinococcus granulosus	transcription factor btf3	0.0037	0.0192	0.0192
Plasmodium vivax	ABC transporter G family member 2, putative	0.0039	0.0252	1
Schistosoma mansoni	hypothetical protein	0.0357	0.9577	0.9577
Schistosoma mansoni	acetylcholinesterase	0.0059	0.0826	0.0826
Echinococcus multilocularis	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0165	0.0165
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0221	0.0221
Loa Loa (eye worm)	acetylcholinesterase 1	0.0346	0.9256	0.9256
Onchocerca volvulus		0.0059	0.0826	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0059	0.0826	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0826	0.0826
Brugia malayi	ABC transporter family protein	0.0033	0.0079	0.0079
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0039	0.0252	0.0252
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0652	0.0652
Loa Loa (eye worm)	carboxylesterase	0.0059	0.0826	0.0826
Loa Loa (eye worm)	ABC transporter	0.0033	0.0079	0.0079
Echinococcus granulosus	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Echinococcus multilocularis	para nitrobenzyl esterase	0.0059	0.0826	0.0826
Schistosoma mansoni	hypothetical protein	0.0038	0.0221	0.0221
Echinococcus multilocularis	acetylcholinesterase	0.0346	0.9256	0.9256
Brugia malayi	Carboxylesterase family protein	0.0346	0.9256	0.9256
Brugia malayi	Carboxylesterase family protein	0.0059	0.0826	0.0826
Echinococcus granulosus	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0372	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0221	0.0221
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0372	1	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0221	0.4855
Echinococcus multilocularis	geminin	0.0357	0.9577	0.9577
Echinococcus multilocularis	transcription factor btf3	0.0037	0.0192	0.0192
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0652	0.0652
Brugia malayi	hypothetical protein	0.0038	0.0221	0.0221
Echinococcus granulosus	acetylcholinesterase	0.0346	0.9256	0.9256
Schistosoma mansoni	transcription factor btf3	0.0037	0.0192	0.0192
Echinococcus granulosus	BC026374 protein S09 family	0.0059	0.0826	0.0826
Entamoeba histolytica	ABC transporter, putative	0.0039	0.0252	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0039	0.0252	0.0252
Echinococcus granulosus	geminin	0.0357	0.9577	0.9577
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Loa Loa (eye worm)	carboxylesterase	0.0059	0.0826	0.0826
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0059	0.0826	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0826	0.0826
Loa Loa (eye worm)	ICD-1 protein	0.0037	0.0192	0.0192
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0039	0.0252	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0059	0.0826	0.0826
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0525	0.0525
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0372	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0059	0.0826	0.0826
Echinococcus granulosus	para nitrobenzyl esterase	0.0059	0.0826	0.0826
Onchocerca volvulus		0.0059	0.0826	1
Echinococcus multilocularis	carboxylesterase 5A	0.0346	0.9256	0.9256
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0826	0.0826
Loa Loa (eye worm)	hypothetical protein	0.0346	0.9256	0.9256
Schistosoma mansoni	hypothetical protein	0.0036	0.0165	0.0165
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0039	0.0252	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0059	0.0826	0.0826
Trypanosoma cruzi	ABC transporter, putative	0.0039	0.0252	1
Brugia malayi	beta-NAC-like protein	0.0037	0.0192	0.0192
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0059	0.0826	0.0826
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0346	0.9256	0.9256

Activities

No activities found for this compound.

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: CHEMBL3310735

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 917083