TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 613.639 | Formula: C29H42Cl2N4O4S
H donors: 4 H acceptors: 4 LogP: 5.95 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCNc1cc(cc(c1)N1CCCCS1(=O)=O)C(=O)N[C@H]([C@@H](CNC1CCCCC1)O)Cc1ccc(cc1)Cl.Cl
InChi: 1S/C29H41ClN4O4S.ClH/c1-2-31-25-17-22(18-26(19-25)34-14-6-7-15-39(34,37)38)29(36)33-27(16-21-10-12-23(30)13-11-21)28(35)20-32-24-8-4-3-5-9-24;/h10-13,17-19,24,27-28,31-32,35H,2-9,14-16,20H2,1H3,(H,33,36);1H/t27-,28+;/m0./s1
InChiKey: LVYDBNUOSVDZAL-DUZWKJOOSA-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
Brugia malayi	CXXC zinc finger family protein	0.003	0.0318	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0085	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0057	0.0636	0.2037
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0051	0.0092
Toxoplasma gondii	ATPase, AAA family protein	0.001	0.0085	0.0000012709
Echinococcus granulosus	replication factor c subunit 1	0.001	0.0085	0.0067
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Trichomonas vaginalis	replication factor C large subunit, putative	0.001	0.0085	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.0085	0.5
Mycobacterium leprae	PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+])	0.001	0.0085	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Trichomonas vaginalis	helicase, putative	0.0007	0.0043	0.5112
Schistosoma mansoni	topbp1	0.001	0.0085	0.0159
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0085	1
Toxoplasma gondii	hypothetical protein	0.0239	0.2792	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.003	0.0318	0.0318
Schistosoma mansoni	topbp1	0.001	0.0085	0.0159
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Schistosoma mansoni	cpg binding protein	0.003	0.0318	0.0624
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.0085	0.5
Onchocerca volvulus		0.003	0.0318	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0064	0.0717	0.1418
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Echinococcus granulosus	dnaJ subfamily B	0.0428	0.5026	1
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0085	1
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.0085	1
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2792	0.3522
Loa Loa (eye worm)	hypothetical protein	0.0662	0.7794	1
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.0085	0.0538
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Schistosoma mansoni	hypothetical protein	0.0428	0.5026	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0085	1
Trichomonas vaginalis	conserved hypothetical protein	0.0004	0.0006	0.0697
Mycobacterium ulcerans	NAD-dependent DNA ligase LigA	0.001	0.0085	0.5
Trichomonas vaginalis	hypothetical protein	0.0004	0.0006	0.0697
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Treponema pallidum	DNA ligase (lig)	0.001	0.0085	0.5
Chlamydia trachomatis	DNA ligase	0.001	0.0085	0.5
Echinococcus granulosus	nibrin	0.001	0.0085	0.0067
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0014	0.0018
Brugia malayi	DKFZp564C0469 protein	0.001	0.0085	0.0538
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.0085	0.0034
Echinococcus multilocularis	dnaJ subfamily B	0.0428	0.5026	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Entamoeba histolytica	hypothetical protein	0.001	0.0085	1
Brugia malayi	topoisomerase	0.001	0.0085	0.0538
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Trypanosoma cruzi	hypothetical protein, conserved	0.001	0.0085	1
Echinococcus multilocularis	nibrin	0.001	0.0085	0.0034
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0004	0.0006	0.0697
Schistosoma mansoni	cpg binding protein	0.0032	0.0338	0.0665
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Echinococcus multilocularis	cpg binding protein	0.0032	0.0338	0.0289
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Loa Loa (eye worm)	hypothetical protein	0.001	0.0085	0.0015
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.001	0.0085	1
Brugia malayi	hypothetical protein	0.001	0.0085	0.0538
Trypanosoma cruzi	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0085	1
Trypanosoma cruzi	FHA domain containing protein, putative	0.001	0.0085	1
Schistosoma mansoni	cpg binding protein	0.0032	0.0338	0.0665
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0073	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0239	0.2792	0.3522
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0043	0.5112
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0043	0.5112
Trichomonas vaginalis	RNA polymerase II ctd phosphatase, putative	0.001	0.0085	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0085	1
Schistosoma mansoni	DNA ligase IV	0.001	0.0085	0.0159
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0085	1
Giardia lamblia	Replication factor C, subunit 1	0.001	0.0085	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.0085	0.0159
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0043	0.5112
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0662	0.7794	1
Trichomonas vaginalis	conserved hypothetical protein	0.001	0.0085	1
Trypanosoma brucei	BRCA1 C Terminus (BRCT) domain containing protein, putative	0.001	0.0085	1
Brugia malayi	hypothetical protein	0.001	0.0085	0.0538
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0085	1
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.0085	0.0538
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0043	0.5112
Echinococcus granulosus	cpg binding protein	0.0032	0.0338	0.0578
Trichomonas vaginalis	chromosome transmission fidelity factor, putative	0.001	0.0085	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0073	0.0044

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)	= 0.89 %	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)	= 1.36 %	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)	= 1.39 %	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)	= 6 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 98 %	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 (functional)	= 99 %	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 frequency index (IFI) (functional)	= 0.76	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	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 3D7 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 99 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.82	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.15032 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: CHEMBL587517
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 600873