TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 504.38 | Formula: C23H29BrF3NO3
H donors: 2 H acceptors: 2 LogP: 5.6 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C(c1ccc(cc1)CC(NCC(c1cccc(c1)C(F)(F)F)O)C)(C)C.Br
InChi: 1S/C23H28F3NO3.BrH/c1-15(12-16-8-10-18(11-9-16)22(2,3)21(29)30-4)27-14-20(28)17-6-5-7-19(13-17)23(24,25)26;/h5-11,13,15,20,27-28H,12,14H2,1-4H3;1H
InChiKey: MEEXIYWSCDQBLN-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
Schistosoma mansoni	hypothetical protein	0.0404	0.6278	0.6278
Loa Loa (eye worm)	hypothetical protein	0.0432	0.6722	0.6718
Echinococcus granulosus	AMP deaminase 2	0.0209	0.3215	0.3183
Mycobacterium tuberculosis	Probable adenosine deaminase Add (adenosine aminohydrolase)	0.0641	1	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.0175	0.0164
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0928	0.0928
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0641	1	1
Trypanosoma cruzi	AMP deaminase, putative	0.0209	0.3215	1
Trypanosoma cruzi	AMP deaminase, putative	0.0209	0.3215	1
Schistosoma mansoni	cpg binding protein	0.003	0.0407	0.0407
Trichomonas vaginalis	adenosine deaminase, putative	0.0641	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0928	0.0928
Trichomonas vaginalis	DNA helicase recq1, putative	0.0023	0.0294	0.0258
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0009	0.0084	0.0037
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0381	0.0312
Leishmania major	adenosine monophosphate deaminase, putative,AMP deaminase, putative	0.0209	0.3215	0.3127
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0009	0.0084	0.0037
Echinococcus multilocularis	adenosine deaminase	0.0641	1	1
Plasmodium falciparum	AMP deaminase, putative	0.0209	0.3215	0.3157
Onchocerca volvulus	Adenosine deaminase homolog	0.0641	1	1
Leishmania major	AMP deaminase, putative,amp deaminase-like protein	0.0209	0.3215	0.3127
Plasmodium falciparum	adenosine deaminase	0.0641	1	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0047	0.0047
Schistosoma mansoni	AMP deaminase	0.0209	0.3215	0.3215
Brugia malayi	RNA binding protein	0.0063	0.0928	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1221	0.1211
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0928	0.0928
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0928	0.0917
Schistosoma mansoni	hypothetical protein	0.0181	0.2777	0.2777
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0037	0.000000000061124
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0074	0.0063
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Toxoplasma gondii	AMP deaminase	0.0209	0.3215	0.3207
Leishmania major	hypothetical protein, conserved	0.0209	0.3215	0.3127
Entamoeba histolytica	adenosine deaminase, putative	0.0641	1	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0023	0.0294	0.0258
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0015	0.0178	0.017
Onchocerca volvulus	AMP deaminase 2 homolog	0.0209	0.3215	0.3023
Mycobacterium ulcerans	endonuclease IV	0.0082	0.1221	0.0974
Plasmodium vivax	adenosine deaminase, putative	0.0641	1	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0006	0.0037	0.000000000061124
Chlamydia trachomatis	endonuclease IV	0.0082	0.1221	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0928	0.0917
Schistosoma mansoni	cpg binding protein	0.003	0.0407	0.0407
Loa Loa (eye worm)	hypothetical protein	0.0209	0.3215	0.3207
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0274	0.0263
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0074	0.0027
Plasmodium vivax	adenosine/AMP deaminase, putative	0.0209	0.3215	0.3209
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0084	0.0012
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0084	0.0072
Schistosoma mansoni	blooms syndrome DNA helicase	0.0005	0.0011	0.0011
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Plasmodium falciparum	apurinic/apyrimidinic endonuclease Apn1, putative	0.0082	0.1221	0.1147
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0928	0.0885
Brugia malayi	DNA-(Apurinic or apyrimidinic site) lyase	0.0082	0.1221	0.1157
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Entamoeba histolytica	AMP deaminase, putative	0.0209	0.3215	0.3209
Trypanosoma cruzi	AMP deaminase, putative	0.0209	0.3215	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0009	0.0084	0.5
Entamoeba histolytica	recQ family helicase, putative	0.0012	0.0127	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0432	0.6722	0.6718
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Schistosoma mansoni	DNA helicase recq1	0.0009	0.0084	0.0084
Trypanosoma brucei	AMP deaminase, putative	0.0209	0.3215	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0012	0.0127	0.0091
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0009	0.0084	0.0037
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0074	0.0027
Mycobacterium ulcerans	adenosine deaminase	0.0641	1	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0084	0.0072
Trypanosoma cruzi	AMP deaminase, putative	0.0209	0.3215	1
Loa Loa (eye worm)	hypothetical protein	0.0641	1	1
Trypanosoma cruzi	AMP deaminase 2, putative	0.0209	0.3215	1
Loa Loa (eye worm)	hypothetical protein	0.0432	0.6722	0.6718
Trichomonas vaginalis	adenosine deaminase, putative	0.0641	1	1
Echinococcus multilocularis	geminin	0.0181	0.2777	0.2743
Schistosoma mansoni	adenosine deaminase-related	0.0641	1	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0381	0.037
Onchocerca volvulus		0.0209	0.3215	0.3023
Trypanosoma brucei	AMP deaminase, putative	0.0209	0.3215	1
Plasmodium vivax	apurinic/apyrimidinic endonuclease Apn1, putative	0.0082	0.1221	0.1214
Treponema pallidum	adenosine deaminase	0.0641	1	1
Brugia malayi	Hypothetical 29.7 kDa protein C05D11.5 in chromosome III	0.0022	0.0274	0.0203
Toxoplasma gondii	Adenosine/AMP deaminase domain-containing protein	0.0641	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0928	0.0862
Onchocerca volvulus		0.0028	0.0381	0.011
Echinococcus granulosus	dnaJ subfamily B	0.0404	0.6278	0.6261
Echinococcus multilocularis	dnaJ subfamily B	0.0404	0.6278	0.6261
Brugia malayi	adenosine monophosphate deaminase	0.0209	0.3215	0.3165
Schistosoma mansoni	DNA helicase recq5	0.0009	0.0084	0.0084
Trypanosoma brucei	adenosine monophosphate deaminase, putative	0.0209	0.3215	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0127	0.0362
Loa Loa (eye worm)	hypothetical protein	0.0432	0.6722	0.6718
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0009	0.0084	0.0037
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0881	0.0881
Mycobacterium leprae	Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE)	0.0641	1	1
Entamoeba histolytica	recQ family DNA helicase	0.0005	0.0011	0.0003
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0928	0.0917
Trypanosoma cruzi	adenosine monophosphate deaminase, putative	0.0209	0.3215	1
Schistosoma mansoni	hypothetical protein	0.0181	0.2777	0.2777
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0928	0.0885
Leishmania major	adenine aminohydrolase	0.0641	1	1
Leishmania major	AMP deaminase, putative,adenosine monophosphate deaminase-like protein	0.0209	0.3215	0.3127
Mycobacterium tuberculosis	Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase)	0.0082	0.1221	0.0974
Echinococcus granulosus	bloom syndrome protein	0.0023	0.0294	0.0248
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.078	0.0769
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0928	0.0928
Leishmania major	AMP deaminase, putative	0.0209	0.3215	0.3127
Mycobacterium leprae	PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE)	0.0082	0.1221	0.0974
Echinococcus multilocularis	bloom syndrome protein	0.0023	0.0294	0.0248
Schistosoma mansoni	cpg binding protein	0.0028	0.0381	0.0381
Entamoeba histolytica	adenosine deaminase, putative	0.0641	1	1
Trypanosoma brucei	AMP deaminase, putative	0.0209	0.3215	1
Echinococcus granulosus	adenosine deaminase	0.0641	1	1
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0084	0.0072
Entamoeba histolytica	AMP deaminase, putative	0.0209	0.3215	0.3209
Brugia malayi	Bloom's syndrome protein homolog	0.0023	0.0294	0.0223
Schistosoma mansoni	adenosine deaminase	0.0641	1	1
Trypanosoma cruzi	AMP deaminase, putative	0.0209	0.3215	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0221	0.021
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0009	0.0084	0.0072
Brugia malayi	TAR-binding protein	0.0063	0.0928	0.0862
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.025	0.0168
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0084	0.0012
Echinococcus granulosus	cpg binding protein	0.003	0.0407	0.0362
Toxoplasma gondii	endonuclease IV APN	0.0082	0.1221	0.1211
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0928	0.0928
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0006	0.0037	0.000000000061124
Trypanosoma cruzi	adenosine monophosphate deaminase-like protein, putative	0.0209	0.3215	1
Loa Loa (eye worm)	AMP deaminase	0.0209	0.3215	0.3207
Loa Loa (eye worm)	RecQ helicase	0.0023	0.0294	0.0283
Echinococcus multilocularis	cpg binding protein	0.003	0.0407	0.0362
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.0219	0.0219
Echinococcus granulosus	geminin	0.0181	0.2777	0.2743
Echinococcus multilocularis	AMP deaminase 2	0.0209	0.3215	0.3183

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 6 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 6.92 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 9.96 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 10.47 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 98 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 99 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 8.82	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -7 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 98 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 99 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.08	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.83709 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL531652
Search by GSK

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 595421