TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 674.697 | Formula: C24H21ClI2N2O3
H donors: 3 H acceptors: 3 LogP: 7.15 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: Oc1ccc(cc1)Cc1cc(ccc1O)Oc1c(I)cc(cc1I)CCc1ncc[nH]1.Cl
InChi: 1S/C24H20I2N2O3.ClH/c25-20-12-16(3-8-23-27-9-10-28-23)13-21(26)24(20)31-19-6-7-22(30)17(14-19)11-15-1-4-18(29)5-2-15;/h1-2,4-7,9-10,12-14,29-30H,3,8,11H2,(H,27,28);1H
InChiKey: QGZLPEJCZSIPRJ-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
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1431	0.1335
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0305	0.0272
Brugia malayi	beta-lactamase family protein	0.008	0.0736	0.0704
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0085	0.0052
Entamoeba histolytica	hypothetical protein	0.0038	0.0176	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0085	0.0098
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Entamoeba histolytica	hypothetical protein	0.0038	0.0176	0.5
Brugia malayi	hypothetical protein	0.0232	0.2753	0.2728
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.2753	0.3149
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0124	0.1327	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0288	0.0204
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0266	0.0182
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Brugia malayi	hypothetical protein	0.0038	0.0176	0.0142
Onchocerca volvulus		0.008	0.0736	0.0511
Schistosoma mansoni	bromodomain containing protein	0.0068	0.0583	0.0667
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0736	0.5
Brugia malayi	Bromodomain containing protein	0.0041	0.0226	0.0192
Echinococcus multilocularis	vesicular acetylcholine transporter	0.0684	0.8741	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0266	0.0232
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0492	0.046
Onchocerca volvulus	Huntingtin homolog	0.0132	0.1431	0.1335
Schistosoma mansoni	hypothetical protein	0.0031	0.0085	0.0098
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0266	0.0304
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0967	0.0889
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.0736	0.0656
Schistosoma mansoni	hypothetical protein	0.0047	0.0305	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0076	0.069	0.0609
Schistosoma mansoni	hypothetical protein	0.0038	0.0176	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0232	0.2753	0.269
Brugia malayi	Bromodomain containing protein	0.0081	0.0751	0.0719
Schistosoma mansoni	hypothetical protein	0.0031	0.0085	0.0098
Toxoplasma gondii	aldehyde dehydrogenase	0.0124	0.1327	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0266	0.0304
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.0736	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0227	0.0142
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.0736	0.0842
Entamoeba histolytica	hypothetical protein	0.0038	0.0176	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0736	0.5
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0176	0.0201
Brugia malayi	latrophilin 2 splice variant baaae	0.0066	0.0559	0.0527
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0967	0.0889
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0492	0.0563
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0492	0.0563
Onchocerca volvulus		0.008	0.0736	0.0511
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0085	0.0098
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0492	0.0563
Echinococcus granulosus	geminin	0.0526	0.6653	0.7612
Brugia malayi	beta-lactamase family protein	0.008	0.0736	0.0704
Onchocerca volvulus		0.008	0.0736	0.0511
Loa Loa (eye worm)	vesicular acetylcholine transporter unc-17	0.0684	0.8741	0.873
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0176	0.0201
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1327	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0266	0.0304
Loa Loa (eye worm)	beta-lactamase	0.008	0.0736	0.0656
Schistosoma mansoni	vesicular acetylcholine transporter	0.0684	0.8741	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0124	0.1327	0.1518
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0492	0.0563
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1327	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0266	0.0304
Echinococcus granulosus	vesicular acetylcholine transporter	0.0684	0.8741	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0085	0.0052
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0736	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0967	0.0936
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0736	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0559	0.0478
Entamoeba histolytica	hypothetical protein	0.0038	0.0176	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0736	0.0842
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0779	1	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.026	0.0177
Schistosoma mansoni	hypothetical protein	0.0031	0.0085	0.0098
Brugia malayi	RNA binding protein	0.0061	0.0492	0.046
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.0736	0.0704
Echinococcus multilocularis	geminin	0.0526	0.6653	0.7612
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0124	0.1327	1
Onchocerca volvulus	Vesicular acetylcholine transporter homolog	0.0684	0.8741	1
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0305	0.0348
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0266	0.0304
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0124	0.1327	0.0638
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0039	0.0192	0.0219
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0085	0.0098
Schistosoma mansoni	hypothetical protein	0.0066	0.0559	0.0639
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0492	0.0563
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.2753	0.3149
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0266	0.0304
Brugia malayi	vesicular acetylcholine transporter unc-17	0.0684	0.8741	0.8736
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0124	0.1327	0.1037
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0492	0.0563
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0779	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0492	0.041
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0492	0.0563
Schistosoma mansoni	hypothetical protein	0.0031	0.0085	0.0098
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0736	0.5
Brugia malayi	beta-lactamase	0.008	0.0736	0.0704
Echinococcus granulosus	GPCR family 2	0.0031	0.0085	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1431	0.1357
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.1327	0.1518
Loa Loa (eye worm)	hypothetical protein	0.0132	0.1431	0.1357
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0266	0.0304
Schistosoma mansoni	hypothetical protein	0.0526	0.6653	0.7612
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0967	0.0936
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.051	0.644	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0085	0.0098
Trichomonas vaginalis	D-aminoacylase, putative	0.008	0.0736	0.5
Brugia malayi	hypothetical protein	0.0132	0.1431	0.1402
Loa Loa (eye worm)	hypothetical protein	0.008	0.0736	0.0656
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0064	0.0532	0.0608
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0176	0.0201
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0492	0.041
Mycobacterium leprae	Probable lipase LipE	0.008	0.0736	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0492	0.041
Leishmania major	C-8 sterol isomerase-like protein	0.0779	1	1
Loa Loa (eye worm)	hypothetical protein	0.0779	1	1
Brugia malayi	TAR-binding protein	0.0061	0.0492	0.046
Plasmodium vivax	hypothetical protein, conserved	0.008	0.0736	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.1327	0.1518
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0085	0.0098
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0064	0.0532	0.0608
Trichomonas vaginalis	penicillin-binding protein, putative	0.008	0.0736	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0039	0.0192	0.0219
Loa Loa (eye worm)	hypothetical protein	0.0398	0.4953	0.491
Trichomonas vaginalis	esterase, putative	0.008	0.0736	0.5
Schistosoma mansoni	hypothetical protein	0.0526	0.6653	0.7612

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)	= 0.12 %	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)	= 1.23 %	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)	= 1.92 %	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)	= 10 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 32 %	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)	= 100 %	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)	= 8.97	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -3 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 10 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 32 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.15	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.71239 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: CHEMBL533363
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 591902