TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 568.534 | Formula: C31H35Cl2N3O3
H donors: 1 H acceptors: 1 LogP: 7.2 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)ccc1N1CCN(CC1)CCCC/C=C/c1ccc(cc1)NC(=O)c1cc(Cl)cc(c1)Cl
InChi: 1S/C31H35Cl2N3O3/c1-38-28-12-13-29(30(22-28)39-2)36-17-15-35(16-18-36)14-6-4-3-5-7-23-8-10-27(11-9-23)34-31(37)24-19-25(32)21-26(33)20-24/h5,7-13,19-22H,3-4,6,14-18H2,1-2H3,(H,34,37)/b7-5+
InChiKey: NMWQRTOFKBQXIC-FNORWQNLSA-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
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0029	0.1234
Loa Loa (eye worm)	intermediate filament protein	0.0191	0.0791	0.4773
Schistosoma mansoni	ferritin	0.0042	0.0062	0.0195
Echinococcus multilocularis	expressed protein	0.0042	0.0062	0.0062
Trypanosoma cruzi	PAB1-binding protein , putative	0.0078	0.0238	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0102	0.0357	0.2155
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0029	0.0029
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0193	0.0804	0.4853
Loa Loa (eye worm)	MH2 domain-containing protein	0.0368	0.1657	1
Echinococcus multilocularis	tar DNA binding protein	0.0193	0.0804	0.0804
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0092	0.0308	0.0308
Onchocerca volvulus		0.0035	0.0029	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0089	0.029	0.1753
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0029	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1341	0.8095
Brugia malayi	RNA binding protein	0.0193	0.0804	0.4853
Entamoeba histolytica	hypothetical protein	0.0038	0.0043	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0193	0.0804	0.2542
Schistosoma mansoni	apoferritin-2	0.0042	0.0062	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Echinococcus multilocularis	lamin dm0	0.0191	0.0791	0.0791
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0042	0.0062	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0043	0.0043
Schistosoma mansoni	tar DNA-binding protein	0.0193	0.0804	0.2542
Treponema pallidum	bacterioferrin (TpF1)	0.0042	0.0062	0.5
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0092	0.0308	0.0308
Echinococcus granulosus	lamin dm0	0.0191	0.0791	0.0791
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0043	0.0136
Plasmodium vivax	ataxin-2 like protein, putative	0.0078	0.0238	1
Echinococcus multilocularis	ferritin	0.0042	0.0062	0.0062
Schistosoma mansoni	lamin	0.0191	0.0791	0.25
Schistosoma mansoni	ferritin	0.0042	0.0062	0.0195
Toxoplasma gondii	ABC1 family protein	0.0035	0.0029	0.1234
Schistosoma mansoni	microtubule-associated protein tau	0.0675	0.3164	1
Schistosoma mansoni	intermediate filament proteins	0.0191	0.0791	0.25
Entamoeba histolytica	hypothetical protein	0.0038	0.0043	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0193	0.0804	0.4853
Brugia malayi	hypothetical protein	0.0038	0.0043	0.0259
Echinococcus multilocularis	microtubule associated protein 2	0.0675	0.3164	0.3164
Schistosoma mansoni	hypothetical protein	0.0038	0.0043	0.0136
Schistosoma mansoni	lamin	0.0191	0.0791	0.25
Echinococcus granulosus	intermediate filament protein	0.0191	0.0791	0.0791
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0035	0.0028	0.0028
Brugia malayi	hypothetical protein	0.0078	0.0238	0.1434
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0791	0.4773
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0308	0.1856
Brugia malayi	beta-lactamase family protein	0.0035	0.0029	0.0177
Brugia malayi	Pre-SET motif family protein	0.0204	0.0855	0.5162
Onchocerca volvulus		0.0303	0.1341	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0035	0.0028	0.0028
Brugia malayi	TAR-binding protein	0.0193	0.0804	0.4853
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.0855	0.5162
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Echinococcus granulosus	microtubule associated protein 2	0.0675	0.3164	0.3164
Trypanosoma cruzi	PAB1-binding protein , putative	0.0078	0.0238	1
Brugia malayi	MH2 domain containing protein	0.0368	0.1657	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0078	0.0238	1
Trichomonas vaginalis	conserved hypothetical protein	0.1016	0.4833	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Schistosoma mansoni	ferritin light chain	0.0042	0.0062	0.0195
Entamoeba histolytica	hypothetical protein	0.0038	0.0043	0.5
Onchocerca volvulus		0.0232	0.0993	0.7405
Entamoeba histolytica	hypothetical protein	0.0038	0.0043	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Schistosoma mansoni	ferritin light chain	0.0042	0.0062	0.0195
Echinococcus granulosus	lamin	0.0191	0.0791	0.0791
Leishmania major	hypothetical protein, conserved	0.0078	0.0238	1
Mycobacterium ulcerans	bacterioferritin BfrA	0.0042	0.0062	1
Schistosoma mansoni	ferritin	0.0042	0.0062	0.0195
Onchocerca volvulus		0.0191	0.0791	0.5896
Brugia malayi	beta-lactamase family protein	0.0035	0.0029	0.0177
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0029	0.0093
Onchocerca volvulus		0.0035	0.0029	0.0219
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.0959	1
Brugia malayi	RNA recognition motif domain containing protein	0.0193	0.0804	0.4853
Brugia malayi	intermediate filament protein	0.0191	0.0791	0.4773
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0042	0.0062	0.0347
Trypanosoma brucei	PAB1-binding protein , putative	0.0078	0.0238	1
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0042	0.0062	0.0347
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0029	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0029	0.0177
Schistosoma mansoni	ferritin	0.0042	0.0062	0.0195
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0191	0.0791	0.4773
Schistosoma mansoni	hypothetical protein	0.0035	0.0028	0.0087
Onchocerca volvulus		0.0191	0.0791	0.5896
Echinococcus multilocularis	tumor protein p63	0.2071	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0029	0.0177
Plasmodium falciparum	ataxin-2 like protein, putative	0.0078	0.0238	0.5
Echinococcus granulosus	ferritin	0.0042	0.0062	0.0062
Brugia malayi	Intermediate filament tail domain containing protein	0.0191	0.0791	0.4773
Schistosoma mansoni	tar DNA-binding protein	0.0193	0.0804	0.2542
Loa Loa (eye worm)	RNA binding protein	0.0193	0.0804	0.4853
Echinococcus granulosus	tar DNA binding protein	0.0193	0.0804	0.0804
Echinococcus multilocularis	lamin	0.0191	0.0791	0.0791
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0043	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0089	0.029	0.1753
Trichomonas vaginalis	ferritin, putative	0.0042	0.0062	0.0067
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0042	0.0062	1
Brugia malayi	beta-lactamase	0.0035	0.0029	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0774	0.467
Schistosoma mansoni	tar DNA-binding protein	0.0193	0.0804	0.2542
Schistosoma mansoni	cellular tumor antigen P53	0.0303	0.1341	0.424
Mycobacterium ulcerans	bacterioferritin BfrB	0.0042	0.0062	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0102	0.0357	0.2155
Schistosoma mansoni	tar DNA-binding protein	0.0193	0.0804	0.2542
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0029	0.0177
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.0993	0.2007
Schistosoma mansoni	apoferritin-2	0.0042	0.0062	0.0195
Plasmodium falciparum	ataxin-2 like protein, putative	0.0078	0.0238	0.5
Onchocerca volvulus		0.0035	0.0029	0.0219
Echinococcus multilocularis	musashi	0.0191	0.0791	0.0791
Brugia malayi	hypothetical protein	0.005	0.0103	0.0619
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0238	0.1434
Echinococcus granulosus	expressed protein	0.0042	0.0062	0.0062
Loa Loa (eye worm)	transcription factor SMAD2	0.0368	0.1657	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0029	0.0177

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0.93 %	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)	= 1.17 %	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)	= 2.58 %	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)	= 5 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 20 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 39 %	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)	= 2.65	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 5 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 20 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 39 %	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)	= 6.18	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.65978 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: CHEMBL533740
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 602222