TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.046 | Formula: C12H14Br2O3
H donors: 1 H acceptors: 2 LogP: 3.99 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOC(=O)Cc1cc(Br)c(c(c1)Br)O
InChi: 1S/C12H14Br2O3/c1-2-3-4-17-11(15)7-8-5-9(13)12(16)10(14)6-8/h5-6,16H,2-4,7H2,1H3
InChiKey: AWZUMAYFUIJDOZ-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
Mycobacterium leprae	putative cytochrome p450	0.0011	0.0453	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0011	0.0453	1
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0377	0.0203
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.2594	1
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0011	0.0453	1
Trichomonas vaginalis	abcb9, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0049	0.9777	0.9777
Echinococcus multilocularis		0.0011	0.0453	0.0767
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0377	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.1701	0.229
Brugia malayi	Cytochrome P450 family protein	0.0049	0.9777	0.9768
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0011	0.0453	0.0344
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0011	0.0453	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.1701	0.1376
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0377	0.0203
Schistosoma mansoni	hypothetical protein	0.0016	0.1701	0.229
Trypanosoma brucei	cytochrome P450, putative	0.0019	0.2594	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0377	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0377	0.5
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0011	0.0453	1
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0011	0.0453	1
Entamoeba histolytica	P-glycoprotein-5	0.001	0.0377	0.5
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0377	0.5
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0377	0.5
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.0377	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.6159	0.6159
Echinococcus multilocularis	GPCR, family 2	0.0016	0.1701	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0377	0.0203
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0011	0.0453	1
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0011	0.0453	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0011	0.0453	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.1701	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0377	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0377	0.0377
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0011	0.0453	1
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.1701	0.1376
Brugia malayi	Cytochrome P450 family protein	0.0019	0.2594	0.2304
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0377	0.0203
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0019	0.2594	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0377	0.0203
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0377	0.0203
Echinococcus granulosus	GPCR family 2	0.0016	0.1701	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0377	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0377	0.0203
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0011	0.0453	1
Schistosoma mansoni	hypothetical protein	0.0016	0.1701	0.229
Trichomonas vaginalis	abcb9, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0011	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.1701	0.1701
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Brugia malayi	cytochrome P450	0.0011	0.0453	0.0079
Loa Loa (eye worm)	CYP4Cod1	0.0019	0.2594	0.2594
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.6159	0.6008
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0011	0.0453	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0377	0.0203
Trichomonas vaginalis	taga, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Echinococcus granulosus	cytochrome P450 2K1	0.0011	0.0453	0.0767
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0011	0.0453	1
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0377	0.5
Schistosoma mansoni	hypothetical protein	0.0016	0.1701	0.229
Loa Loa (eye worm)	hypothetical protein	0.0049	1	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.1701	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.1701	1
Leishmania major	cytochrome p450-like protein	0.0019	0.2594	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0377	0.0203
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0011	0.0453	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0377	0.0377
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0377	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0377	0.5
Loa Loa (eye worm)	cytochrome P450	0.0011	0.0453	0.0453
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.2594	0.2594
Leishmania major	cytochrome p450-like protein	0.0011	0.0453	0.0344
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0011	0.0453	1
Entamoeba histolytica	P-glycoprotein-1	0.001	0.0377	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0019	0.2594	1
Trichomonas vaginalis	abcb9, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0011	0.0453	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.1701	1
Brugia malayi	Cytochrome P450 family protein	0.0019	0.2594	0.2304
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0011	0.0453	1
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0011	0.0453	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0377	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0377	0.0203
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0011	0.0453	1
Schistosoma mansoni	cytochrome P450	0.0011	0.0453	0.0132
Leishmania major	cytochrome p450-like protein	0.0011	0.0453	0.0344
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0377	0.0203
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0377	0.5
Mycobacterium leprae	Conserved hypothetical protein	0.0011	0.0453	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.035	0.035
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.1701	0.1701
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0377	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0011	0.0453	1
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0377	0.5
Schistosoma mansoni	hypothetical protein	0.0011	0.0453	0.0132
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0377	0.0203
Schistosoma mansoni	hypothetical protein	0.0034	0.6159	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0377	0.5
Onchocerca volvulus		0.001	0.0377	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0377	0.0377
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0377	0.5
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0011	0.0453	1
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0377	0.0203
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0377	0.0203
Brugia malayi	Cytochrome P450 family protein	0.0011	0.0453	0.0079
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0377	0.0377
Loa Loa (eye worm)	cytochrome P450 family protein	0.0019	0.2594	0.2594

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 16.11 uM	DPPH radical scavenging activity relative to control	ChEMBL.	17765551

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 451436