TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 540.631 | Formula: C27H32N4O6S
H donors: 4 H acceptors: 6 LogP: -0.17 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CS(=O)(=O)O.COc1ccc2c(c1)c(ccn2)[C@H](CN1CCC(CC1)NC(=O)c1ccc2c(c1)[nH]cc2)O
InChi: 1S/C26H28N4O3.CH4O3S/c1-33-20-4-5-23-22(15-20)21(7-11-27-23)25(31)16-30-12-8-19(9-13-30)29-26(32)18-3-2-17-6-10-28-24(17)14-18;1-5(2,3)4/h2-7,10-11,14-15,19,25,28,31H,8-9,12-13,16H2,1H3,(H,29,32);1H3,(H,2,3,4)/t25-;/m0./s1
InChiKey: UDKOPFMINHTMQV-UQIIZPHYSA-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
Echinococcus granulosus	dna polymerase kappa	0.0047	0.5548	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1177	0.1177
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.5548	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1177	0.1177
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0024	0.1979	0.128
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.5548	0.516
Trypanosoma brucei	DNA polymerase eta, putative	0.0017	0.0802	0.0802
Leishmania major	DNA polymerase kappa, putative	0.0024	0.1979	0.128
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.5548	0.516
Brugia malayi	polk-prov protein	0.0036	0.3766	0.3223
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.3766	0.3766
Trypanosoma brucei	unspecified product	0.004	0.437	0.437
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0076	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0076	1	1
Echinococcus multilocularis	transcription factor Dp 1	0.0044	0.5038	0.4606
Loa Loa (eye worm)	hypothetical protein	0.0036	0.3766	0.3223
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	1	1
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0076	1	1
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0076	1	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0047	0.5548	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0047	0.5548	0.5548
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0047	0.5548	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Echinococcus granulosus	transcription factor Dp 1	0.0044	0.5038	0.4606
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0076	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0024	0.1979	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0047	0.5548	0.5548
Trypanosoma brucei	DNA polymerase kappa, putative	0.0036	0.3766	0.3766
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0076	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0047	0.5548	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.437	0.437
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1177	0.1177
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Giardia lamblia	DINP protein human, muc B family	0.0024	0.1979	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0047	0.5548	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0047	0.5548	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0047	0.5548	0.5548
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0076	1	1
Echinococcus multilocularis	dna polymerase kappa	0.0047	0.5548	0.516
Trypanosoma brucei	DNA polymerase kappa, putative	0.0024	0.1979	0.1979
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0013	0.0198	0.5

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)	= 1.32 %	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)	= 4.43 %	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)	= 4.82 %	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)	= 21 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 23 %	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)	= 91 %	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)	= 2.24	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -6 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 21 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 23 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 91 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.01	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.96923 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: CHEMBL580926
Search by GSK

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 600776