TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 444.436 | Formula: C26H31Cl2NO
H donors: 1 H acceptors: 1 LogP: 8.5 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChi: 1S/C26H31Cl2NO/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(30)29-21-12-14-23(27)24(28)17-21/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H,29,30)/b9-6+,13-11+,18-8+,19-16+
InChiKey: MNGAHCKMHAASEW-HPWKXKAUSA-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	integrin alpha ps	0.0025	0.0071	0.0148
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0022	0.0049	0.009
Loa Loa (eye worm)	hypothetical protein	0.058	0.3976	0.3976
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0013	0.0013
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0094	0.0238
Echinococcus multilocularis	caspase	0.0031	0.0113	0.0254
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0094	0.0238
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0028	0.0094	0.5
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0042	0.0192	0.0482
Echinococcus granulosus	sodium bile acid cotransporter	0.058	0.3976	1
Schistosoma mansoni	sodium/solute symporter	0.0017	0.0013	0.0032
Brugia malayi	Integrin alpha pat-2 precursor	0.0055	0.0287	0.0721
Entamoeba histolytica	hypothetical protein	0.0028	0.0094	0.5
Leishmania major	ABC-thiol transporter	0.0028	0.0094	0.5
Schistosoma mansoni	inositol transporter	0.0017	0.0013	0.0032
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0094	0.5
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0028	0.0094	1
Echinococcus granulosus	integrin alpha 3	0.0042	0.0196	0.0461
Echinococcus multilocularis	integrin alpha ps	0.0025	0.0071	0.0148
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0094	0.0238
Loa Loa (eye worm)	hypothetical protein	0.1436	1	1
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0031	0.0113	0.0254
Schistosoma mansoni	caspase-3 (C14 family)	0.0031	0.0113	0.0285
Echinococcus granulosus	caspase 3	0.0023	0.0055	0.0107
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0028	0.0094	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0028	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0143	0.09	0.09
Brugia malayi	GH02984p	0.015	0.0951	0.239
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0028	0.0094	0.5
Schistosoma mansoni	integrin alpha	0.0055	0.0287	0.0721
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0094	0.5
Brugia malayi	ABC transporter transmembrane region family protein	0.0028	0.0094	0.0238
Brugia malayi	sulfakinin receptor protein	0.0143	0.09	0.2263
Echinococcus multilocularis	sodium bile acid cotransporter	0.058	0.3976	1
Schistosoma mansoni	multidrug resistance protein	0.0028	0.0094	0.0238
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0028	0.0094	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0028	0.0094	1
Echinococcus multilocularis	high affinity choline transporter 1	0.015	0.0951	0.2366
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0028	0.0094	1
Schistosoma mansoni	sodium-bile acid cotransporter related	0.058	0.3976	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0028	0.0094	0.0082
Brugia malayi	multidrug resistance related protein 1	0.0028	0.0094	0.0238
Trypanosoma brucei	p-glycoprotein	0.0028	0.0094	0.5
Schistosoma mansoni	inositol transporter	0.0017	0.0013	0.0032
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0094	0.5
Echinococcus multilocularis	caspase 3	0.0023	0.0055	0.0107
Echinococcus granulosus	sodium bile acid cotransporter	0.058	0.3976	1
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0031	0.0113	0.0254
Schistosoma mansoni	integrin alpha-ps	0.0025	0.0071	0.018
Giardia lamblia	Multidrug resistance-associated protein 1	0.0028	0.0094	1
Giardia lamblia	ABC transporter, putative	0.0028	0.0094	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0094	0.0094
Schistosoma mansoni	high-affinity choline transporter	0.015	0.0951	0.239
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0028	0.0094	0.0206
Loa Loa (eye worm)	integrin alpha pat-2	0.0085	0.0498	0.0498
Echinococcus granulosus	sodium bile acid cotransporter	0.058	0.3976	1
Brugia malayi	Sodium:solute symporter family protein	0.0017	0.0013	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0203	0.0203
Echinococcus multilocularis	sodium bile acid cotransporter	0.058	0.3976	1
Echinococcus granulosus	integrin alpha ps	0.0025	0.0071	0.0148
Loa Loa (eye worm)	hypothetical protein	0.015	0.0951	0.0951
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0048	0.0048
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0021	0.0048	0.012
Echinococcus granulosus	multidrug resistance associated protein 1	0.0028	0.0094	0.0206
Echinococcus granulosus	high affinity choline transporter 1	0.015	0.0951	0.2366
Entamoeba histolytica	multidrug resistance protein, putative	0.0028	0.0094	0.5
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0028	0.0094	0.0094
Trypanosoma brucei	multidrug resistance protein E	0.0028	0.0094	0.5
Leishmania major	p-glycoprotein e	0.0028	0.0094	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0028	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0192	0.0192
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0022	0.005	0.005
Toxoplasma gondii	hypothetical protein	0.1436	1	1
Brugia malayi	hypothetical protein	0.0143	0.09	0.2263
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0021	0.0048	0.0048
Echinococcus granulosus	caspase	0.0031	0.0113	0.0254
Entamoeba histolytica	ABC transporter, putative	0.0028	0.0094	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0028	0.0094	0.5
Brugia malayi	Sodium Bile acid symporter family protein	0.058	0.3976	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0031	0.0113	0.0285
Giardia lamblia	MRP-like ABC transporter	0.0028	0.0094	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0021	0.0048	0.012
Echinococcus granulosus	multidrug resistance associated protein 4	0.0022	0.0049	0.009
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0112	0.0112
Leishmania major	pentamidine resistance protein 1	0.0028	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0093	0.0093
Onchocerca volvulus		0.058	0.3976	1
Schistosoma mansoni	sodium-bile acid cotransporter	0.0345	0.2322	0.584
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0235	0.1551	0.39
Echinococcus multilocularis	integrin alpha 3	0.0042	0.0196	0.0461
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0028	0.0094	0.0206
Echinococcus multilocularis	sodium bile acid cotransporter	0.058	0.3976	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.1436	1	1
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0028	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.1436	1	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0028	0.0094	0.0206

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	>= 25 %	Growth inhibition of human MCF7 cells at 10 uM after 48 hrs by fluorescein diacetate cell viability assay relative to 4-HPR	ChEMBL.	17112722
Activity (functional)	>= 25 %	Growth inhibition of human MCF7 cells at 10 uM after 48 hrs by fluorescein diacetate cell viability assay relative to 4-HPR	ChEMBL.	17112722

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

No external resources registered for this compound

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 455924