TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 324.389 | Formula: C21H21FO2
H donors: 0 H acceptors: 1 LogP: 4.21 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)/C=C\1/C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1
InChi: 1S/C21H21FO2/c1-12-3-10-17-18(11-14-5-7-15(22)8-6-14)21(23)24-20(17)19-13(2)4-9-16(12)19/h5-8,11,16-17,19-20H,1-4,9-10H2/b18-11+/t16-,17-,19-,20-/m0/s1
InChiKey: VFCCPDOXPJEWQF-SIUFDGTASA-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	multidrug resistance associated protein 7	0.0022	0.3523	0.3523
Entamoeba histolytica	P-glycoprotein-5	0.0025	0.4629	0.1708
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6594	0.4741
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4629	0.1708
Entamoeba histolytica	P-glycoprotein-2	0.0025	0.4629	0.1708
Giardia lamblia	ABC transporter, putative	0.0022	0.3523	1
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0022	0.3523	0.3523
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0022	0.3523	0.3523
Plasmodium falciparum	ubiquitin-conjugating enzyme E2 N, putative	0.0041	1	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0022	0.3523	0.3443
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4629	0.4629
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6594	0.4741
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0022	0.3523	0.3523
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Entamoeba histolytica	P-glycoprotein-2, putative	0.0025	0.4629	0.1708
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0022	0.3523	0.3523
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4629	0.4629
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4629	0.4629
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4629	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0022	0.3523	0.3443
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6594	0.4741
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Entamoeba histolytica	P-glycoprotein 5, putative	0.0025	0.4629	0.1708
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0025	0.4629	0.4562
Echinococcus multilocularis	multidrug resistance protein 1	0.0015	0.1229	0.1229
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4629	0.4629
Brugia malayi	multidrug resistance protein 3	0.0025	0.4629	0.1708
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4629	0.4629
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6594	0.4741
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1229	0.1229
Giardia lamblia	MRP-like ABC transporter	0.0022	0.3523	1
Echinococcus granulosus	multidrug resistance protein 1	0.0015	0.1229	0.1229
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Entamoeba histolytica	ubiquitin-conjugating enzyme family protein	0.0041	1	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0025	0.4629	0.1708
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0025	0.4629	0.1708
Trichomonas vaginalis	abcb9, putative	0.0025	0.4629	0.3877
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0025	0.4629	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4629	0.4629
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Entamoeba histolytica	P-glycoprotein-1	0.0025	0.4629	0.1708
Loa Loa (eye worm)	multidrug resistance protein 3	0.0025	0.4629	0.4562
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0041	1	1
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0025	0.4506	0.4506
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0041	1	1
Trichomonas vaginalis	abcb9, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4629	0.3877
Brugia malayi	ABC transporter family protein	0.0025	0.4629	0.1708
Leishmania major	p-glycoprotein	0.0025	0.4629	0.1708
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.3523	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4506	0.4438
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4629	0.3877
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0022	0.3523	0.3523
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4629	0.4629
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4629	0.4629
Loa Loa (eye worm)	hypothetical protein	0.0021	0.34	0.3318
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6594	0.6594
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4629	0.4562
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0025	0.4629	0.1708
Trypanosoma brucei	trans-sialidase	0.0031	0.6594	0.4741
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4629	0.4629
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0025	0.4629	0.4629
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4629	0.4629
Loa Loa (eye worm)	hypothetical protein	0.0025	0.4629	0.4562
Echinococcus multilocularis	multidrug resistance protein 1	0.0025	0.4629	0.4629
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0025	0.4629	0.1708
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0025	0.4629	0.4629
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0041	1	1
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4629	0.1708
Schistosoma mansoni	smdr2	0.0025	0.4629	0.1708
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0041	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.3523	0.3443
Trypanosoma brucei	trans-sialidase, putative	0.0031	0.6594	0.4741
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0025	0.4629	0.3877
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trypanosoma cruzi	trans-sialidase, Group I, putative	0.0031	0.6594	0.6594
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4629	0.3877
Giardia lamblia	Multidrug resistance-associated protein 1	0.0022	0.3523	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Echinococcus granulosus	multidrug resistance associated protein 1	0.0022	0.3523	0.3523
Echinococcus granulosus	multidrug resistance protein 1	0.0025	0.4629	0.4629
Trichomonas vaginalis	abcb9, putative	0.0025	0.4629	0.3877
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6594	0.6594
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4629	0.3877
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0025	0.4629	0.5
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0041	1	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0025	0.4629	0.3877
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0041	1	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0041	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0025	0.4629	0.3877
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4629	0.3877
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4629	0.1708
Trichomonas vaginalis	ABC transporter, putative	0.0025	0.4629	0.3877
Echinococcus multilocularis	ATP binding cassette sub family B	0.0025	0.4506	0.4506
Trichomonas vaginalis	taga, putative	0.0025	0.4629	0.3877
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0041	1	1
Trypanosoma cruzi	trans-sialidase, putative	0.0031	0.6592	0.6592
Schistosoma mansoni	multidrug resistance protein	0.0025	0.4629	0.1708
Onchocerca volvulus		0.0025	0.4629	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 50 uM	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	ChEMBL.	24095093

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: CHEMBL2440146

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 1790174