TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 488.565 | Formula: C26H27F3N2O2S
H donors: 1 H acceptors: 1 LogP: 6.01 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)c1ccc(s1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
InChi: 1S/C26H27F3N2O2S/c1-33-22-9-3-7-20(14-22)23-10-11-24(34-23)25(32)30-15-19-6-4-12-31(17-19)16-18-5-2-8-21(13-18)26(27,28)29/h2-3,5,7-11,13-14,19H,4,6,12,15-17H2,1H3,(H,30,32)
InChiKey: PESSEBHHUBESLP-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 granulosus	tar DNA binding protein	0.0064	0.3217	0.3217
Brugia malayi	intermediate filament protein	0.0027	0.0892	0.1193
Onchocerca volvulus		0.0045	0.2061	1
Schistosoma mansoni	lamin	0.0027	0.0892	0.0728
Schistosoma mansoni	hypothetical protein	0.017	1	1
Leishmania major	kinesin, putative	0.0019	0.0393	0.5
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Schistosoma mansoni	calpain (C02 family)	0.0019	0.0393	0.0221
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0176	0.0176
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.2355	0.3374
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0176	0.0259
Echinococcus multilocularis	lamin dm0	0.0027	0.0892	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2061	0.3031
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0393	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0393	0.5
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0092	0.0135
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3217	0.3096
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0176	0.0126
Brugia malayi	RNA binding protein	0.0064	0.3217	0.466
Echinococcus multilocularis	calpain family protein 1, d	0.0045	0.2061	0.2061
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0176	0.0176
Echinococcus multilocularis	calpain 5	0.0019	0.0393	0.0393
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0019	0.0393	0.5
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0019	0.0393	0.5
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0892	0.0728
Schistosoma mansoni	calpain C (C02 family)	0.0019	0.0393	0.0221
Echinococcus granulosus	GPCR family 2	0.0016	0.0176	0.0176
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0068	0.3496	0.3496
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3217	0.4732
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0068	0.3496	0.3496
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.68	1
Echinococcus granulosus	lamin dm0	0.0027	0.0892	0.0892
Loa Loa (eye worm)	hypothetical protein	0.005	0.2355	0.3463
Echinococcus granulosus	calpain 7 C02 family	0.0019	0.0393	0.0393
Trypanosoma brucei	kinesin, putative	0.0019	0.0393	0.5
Brugia malayi	calpain 7	0.0019	0.0393	0.045
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.1346	0.1871
Loa Loa (eye worm)	calpain	0.0019	0.0393	0.0579
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3217	0.3096
Plasmodium vivax	calpain, putative	0.0019	0.0393	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Brugia malayi	calpain 5	0.0019	0.0393	0.045
Echinococcus granulosus	intermediate filament protein	0.0027	0.0892	0.0892
Echinococcus multilocularis	calpain	0.0019	0.0393	0.0393
Echinococcus granulosus	calpain 5	0.0019	0.0393	0.0393
Echinococcus multilocularis	hypothetical protein	0.0019	0.0393	0.0393
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Trypanosoma brucei	antigen, putative	0.0019	0.0393	0.5
Echinococcus multilocularis	geminin	0.017	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.3496	0.338
Loa Loa (eye worm)	calpain family protein 1	0.0045	0.2061	0.3031
Entamoeba histolytica	protein kinase, putative	0.0019	0.0393	0.5
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0393	0.0221
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0393	0.0221
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0176	0.0259
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0892	0.1312
Loa Loa (eye worm)	calpain family protein 1	0.0065	0.3286	0.4833
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3286	0.4833
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3217	0.3096
Trypanosoma cruzi	kinesin, putative	0.0019	0.0393	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1346	0.198
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0176	0.0176
Echinococcus multilocularis	lamin	0.0027	0.0892	0.0892
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3217	0.3217
Schistosoma mansoni	lamin	0.0027	0.0892	0.0728
Loa Loa (eye worm)	calpain 5	0.0019	0.0393	0.0579
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0393	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3217	0.3096
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3217	0.4732
Brugia malayi	calpain family protein 1	0.0065	0.3286	0.4762
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.68	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2061	0.3031
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.2355	0.3463
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.3496	0.338
Schistosoma mansoni	hypothetical protein	0.0034	0.1346	0.1191
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0176	0.0126
Echinococcus granulosus	calpain	0.0019	0.0393	0.0393
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0393	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.2355	0.3374
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0065	0.3286	0.3166
Brugia malayi	calpain family protein 1	0.0065	0.3286	0.4762
Trypanosoma brucei	calpain-like protein, putative	0.0019	0.0393	0.5
Echinococcus granulosus	lamin	0.0027	0.0892	0.0892
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0019	0.0393	0.0221
Echinococcus granulosus	calpain A	0.0019	0.0393	0.0393
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0176	0.0176
Echinococcus multilocularis	calpain 7 (C02 family)	0.0019	0.0393	0.0393
Brugia malayi	MH2 domain containing protein	0.012	0.68	1
Echinococcus multilocularis	musashi	0.0027	0.0892	0.0892
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0019	0.0393	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.086	0.1265
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0892	0.1312
Loa Loa (eye worm)	hypothetical protein	0.0065	0.3286	0.4833
Schistosoma mansoni	hypothetical protein	0.017	1	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0892	0.1193
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0176	0.0176
Brugia malayi	TAR-binding protein	0.0064	0.3217	0.466
Echinococcus multilocularis	calpain A	0.0068	0.3496	0.3496
Trypanosoma cruzi	kinesin, putative	0.0019	0.0393	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3217	0.466
Echinococcus granulosus	calpain A	0.0068	0.3496	0.3496
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3217	0.4732
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3217	0.3096
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0892	0.1312

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: CHEMBL534192

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 1028637