TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.057 | Formula: C28H35ClN4
H donors: 2 H acceptors: 2 LogP: 6.2 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: C(CCCNCc1cnc2c(c1)cccc2)CCCCNCc1cnc2c(c1)cccc2.Cl
InChi: 1S/C28H34N4.ClH/c1(3-9-15-29-19-23-17-25-11-5-7-13-27(25)31-21-23)2-4-10-16-30-20-24-18-26-12-6-8-14-28(26)32-22-24;/h5-8,11-14,17-18,21-22,29-30H,1-4,9-10,15-16,19-20H2;1H
InChiKey: MSKCUSSXWWVBLZ-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	0.0172	0.2439	0.6793
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.022	0.329	0.4951
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0225	0.0056
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0083	0.0892	0.5
Echinococcus granulosus	PHD finger protein rhinoceros	0.0089	0.1	0.2208
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0054	0.0395	0.0872
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0108	0.1326	0.3694
Brugia malayi	Bromodomain containing protein	0.0089	0.1	0.1505
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.0238	0.359	0.7929
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.0633	0.0952
Schistosoma mansoni	jumonji domain containing protein	0.0232	0.3484	0.9704
Onchocerca volvulus		0.0251	0.3821	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0892	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0014	0.0021
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0292	0.4528	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0089	0.1	1
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0735	0.1623
Loa Loa (eye worm)	heterochromatin protein 1	0.0074	0.0735	0.1106
Plasmodium falciparum	phd finger protein, putative	0.0089	0.1	1
Brugia malayi	Dopamine receptor protein 1	0.0413	0.6645	1
Echinococcus multilocularis	lysine specific demethylase 5A	0.0108	0.1326	0.2929
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0296	0.4603	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.0238	0.359	0.7929
Loa Loa (eye worm)	jmjC domain-containing protein	0.0184	0.2651	0.399
Loa Loa (eye worm)	hypothetical protein	0.0153	0.2108	0.3172
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0045	0.0225	0.0553
Giardia lamblia	Fructose-bisphosphate aldolase	0.0606	1	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0296	0.4603	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0108	0.1326	0.2929
Echinococcus granulosus	peptidase Clp S14 family	0.0054	0.0395	0.0872
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0108	0.1326	0.3694
Schistosoma mansoni	hypothetical protein	0.0068	0.0633	0.1763
Onchocerca volvulus	Alhambra homolog	0.0089	0.1	0.259
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0089	0.1	0.2785
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1181	0.1777
Loa Loa (eye worm)	jmjC domain-containing protein	0.0108	0.1326	0.1996
Trichomonas vaginalis	set domain proteins, putative	0.0251	0.3821	0.3714
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0044	0.021	0.0586
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Brugia malayi	chromobox protein homolog 3	0.0041	0.017	0.0256
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Onchocerca volvulus		0.0044	0.021	0.0516
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0089	0.1	0.2208
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0633	0.0952
Loa Loa (eye worm)	PHD-finger family protein	0.0089	0.1	0.1505
Plasmodium vivax	hypothetical protein, conserved	0.0089	0.1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0124	0.1607	0.3549
Echinococcus multilocularis	chromobox protein 1	0.0074	0.0735	0.1623
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0296	0.4603	1
Echinococcus granulosus	geminin	0.0172	0.2439	0.5386
Loa Loa (eye worm)	hypothetical protein	0.0041	0.017	0.0256
Echinococcus multilocularis	peregrin	0.0089	0.1	0.2208
Brugia malayi	jmjC domain containing protein	0.0108	0.1326	0.1996
Schistosoma mansoni	chromobox protein	0.0074	0.0735	0.2047
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0045	0.0225	0.0056
Brugia malayi	Heterochromatin protein 1	0.0074	0.0735	0.1106
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0083	0.0892	0.5
Brugia malayi	Pre-SET motif family protein	0.022	0.329	0.4951
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0735	0.0575
Loa Loa (eye worm)	hypothetical protein	0.0089	0.1	0.1505
Loa Loa (eye worm)	hypothetical protein	0.0413	0.6645	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.0238	0.359	1
Brugia malayi	PHD-finger family protein	0.0089	0.1	0.1505
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0099	0.1181	0.1777
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0083	0.0892	0.8924
Echinococcus multilocularis	geminin	0.0172	0.2439	0.5386
Schistosoma mansoni	peptidase Clp (S14 family)	0.0083	0.0892	0.2485
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0606	1	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0124	0.1607	0.3549
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.017	0.0409
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0099	0.1181	0.1777
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0083	0.0892	0.197
Brugia malayi	Probable ClpP-like protease	0.0083	0.0892	0.1343
Toxoplasma gondii	PHD-finger domain-containing protein	0.0089	0.1	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0606	1	1
Schistosoma mansoni	hypothetical protein	0.0089	0.1	0.2785
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0083	0.0892	0.197
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0083	0.0892	0.8924
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0292	0.4528	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0099	0.1181	0.1777
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Brugia malayi	jmjC domain containing protein	0.0292	0.4528	0.6815
Echinococcus granulosus	chromobox protein 1	0.0074	0.0735	0.1623
Echinococcus granulosus	peregrin	0.0089	0.1	0.2208
Trichomonas vaginalis	chromobox protein, putative	0.0074	0.0735	0.0575
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0083	0.0892	0.8924
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0606	1	1
Brugia malayi	hypothetical protein	0.0109	0.1353	0.2036
Schistosoma mansoni	chromobox protein	0.0074	0.0735	0.2047
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0083	0.0892	0.1182
Schistosoma mansoni	hypothetical protein	0.0172	0.2439	0.6793
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0083	0.0892	0.5
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.0238	0.359	0.5403
Echinococcus granulosus	chromobox protein 1	0.0074	0.0735	0.1623

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -0.67 %	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)	= -0.08 %	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)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 0.09 %	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)	= 4 %	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)	= 8 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 88 %	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)	= 3.82	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)	= 4 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 8 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 88 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.07	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.84631 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: CHEMBL531487
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 594649