TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.67 | Formula: C25H36N8O3S
H donors: 3 H acceptors: 5 LogP: 6.02 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCCCNc1nc(Nc2nc(SC)cc(n2)c2cc(OC)c(c(c2)OC)OC)nc(n1)NCCCC
InChi: 1S/C25H36N8O3S/c1-7-9-11-26-22-30-23(27-12-10-8-2)32-25(31-22)33-24-28-17(15-20(29-24)37-6)16-13-18(34-3)21(36-5)19(14-16)35-4/h13-15H,7-12H2,1-6H3,(H3,26,27,28,29,30,31,32,33)
InChiKey: PIXMXQAMZWGTNV-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
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.002	0.048	0.1057
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.2277	0.5016
Loa Loa (eye worm)	hypothetical protein	0.0083	0.5589	0.5589
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.2786	0.2786
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0103	0.0226
Schistosoma mansoni	hypothetical protein	0.0033	0.1549	0.3173
Brugia malayi	polk-prov protein	0.003	0.1312	0.1312
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0166	0.0792
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0166	0.0792
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.2101	1
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.2101	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.021
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0166	0.0792
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2786	0.6138
Loa Loa (eye worm)	MH2 domain-containing protein	0.0137	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.048	0.0983
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.004	0.2101	0.5
Schistosoma mansoni	bromodomain containing protein	0.0074	0.4881	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.1003	0.2208
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.2101	1
Schistosoma mansoni	zinc finger protein	0.0023	0.072	0.1475
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.002	0.048	0.1057
Echinococcus granulosus	GPCR family 2	0.0015	0.0103	0.0226
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0821	0.1682
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.048	0.0983
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0103	0.0226
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.007	0.454	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.004	0.2101	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.2795	0.2795
Giardia lamblia	DINP protein human, muc B family	0.002	0.0521	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.2786	0.2786
Leishmania major	hypothetical protein, conserved	0.0018	0.0313	0.6004
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Brugia malayi	PHD-finger family protein	0.0029	0.1228	0.1228
Schistosoma mansoni	hypothetical protein	0.0018	0.0313	0.0641
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.2101	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.048	0.048
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0103	0.0226
Loa Loa (eye worm)	hypothetical protein	0.005	0.2916	0.2916
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0521	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.1003	0.2054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2786	0.5709
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.021
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2786	0.6138
Trypanosoma brucei	ISWI complex protein	0.0018	0.0313	0.149
Brugia malayi	Bromodomain containing protein	0.0045	0.2502	0.2502
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.1003	0.2208
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0103	0.0226
Echinococcus multilocularis	dna polymerase kappa	0.004	0.2101	0.4627
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0014	0	0.5
Schistosoma mansoni	zinc finger protein	0.0018	0.0313	0.0641
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0103	0.0103
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.048	0.0983
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.2795	0.2795
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.158	0.7519
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2735	0.2735
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0103	0.0103
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.2101	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.2795	0.2795
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0103	0.0226
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.2101	1
Leishmania major	DNA polymerase kappa, putative	0.002	0.0521	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2786	0.5709
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2786	0.6138
Loa Loa (eye worm)	hypothetical protein	0.0045	0.2509	0.2509
Brugia malayi	Bromodomain containing protein	0.0088	0.5996	0.5996
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.2277	0.5016
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1549	0.1549
Echinococcus multilocularis	zinc finger protein	0.0023	0.072	0.1586
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1549	0.1549
Echinococcus granulosus	zinc finger protein	0.0023	0.072	0.1586
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0103	0.0103
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.2101	1
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.2101	0.5
Echinococcus granulosus	dna polymerase kappa	0.004	0.2101	0.4627
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2786	0.6138
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0521	0.2481
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.002	0.0521	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.2795	0.2795
Echinococcus granulosus	methyl CpG binding domain protein 2	0.002	0.048	0.1057
Trypanosoma brucei	unspecified product	0.0033	0.158	0.7519
Loa Loa (eye worm)	hypothetical protein	0.003	0.1312	0.1312
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.021
Echinococcus granulosus	histone lysine methyltransferase setb	0.002	0.048	0.1057
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0538	0.0538
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0313	0.149
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0821	0.0821
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.007	0.454	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0103	0.0103
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.1312	0.6246
Loa Loa (eye worm)	transcription factor SMAD2	0.0137	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2786	0.5709
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.1312	0.6246
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.048	0.0983
Trypanosoma cruzi	ISWI complex protein	0.0018	0.0313	0.149
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.2101	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0103	0.021

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 75.5 %	Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 promastigotes at 10 ug/ml after 72 hrs	ChEMBL.	19217698
MIC (functional)	> 12.5 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 24 hrs after 4 weeks	ChEMBL.	20452706

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: CHEMBL563975

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1056154