TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.595 | Formula: C25H30N4O4S
H donors: 1 H acceptors: 2 LogP: 3.4 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(c2)N1CCC2=C(C1)/C(=N/OC)/C(CS2)C)N
InChi: 1S/C25H30N4O4S/c1-4-33-25(31)18-12-29(15-5-6-15)20-10-21(19(26)9-16(20)24(18)30)28-8-7-22-17(11-28)23(27-32-3)14(2)13-34-22/h9-10,12,14-15H,4-8,11,13,26H2,1-3H3/b27-23+
InChiKey: HIYWRCZMXXWDBQ-SLEBQGDGSA-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	0.003	0.0905	0.1013
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0905	0.0866
Brugia malayi	Pre-SET motif family protein	0.003	0.0905	0.1036
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0018	0.0379	0.042
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2129	0.239
Schistosoma mansoni	hypothetical protein	0.0018	0.0377	0.0263
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0377	0.0419
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.2129	0.239
Schistosoma mansoni	hypothetical protein	0.0018	0.0377	0.0263
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.2005	1
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0379	0.0433
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0018	0.0379	0.0264
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0905	0.0866
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0862	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1918	0.2024
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0018	0.0379	0.042
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2567	0.2882
Echinococcus granulosus	GPCR family 2	0.0018	0.0377	0.0419
Echinococcus multilocularis	musashi	0.0026	0.0751	0.0839
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0377	0.0419
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.8737	0.9823
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1318	0.1509
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0148	0.016
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1918	0.2024
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.1416	0.1587
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0377	0.0432
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0862	1
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0751	0.069
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0751	0.0839
Trichomonas vaginalis	set domain proteins, putative	0.0232	1	0.5
Onchocerca volvulus		0.0028	0.0828	0.0083
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0905	0.1013
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0751	0.086
Schistosoma mansoni	hypothetical protein	0.0194	0.8278	0.9295
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0116	0.0125
Loa Loa (eye worm)	hypothetical protein	0.003	0.0905	0.1013
Entamoeba histolytica	hypothetical protein	0.0041	0.1416	0.5
Echinococcus granulosus	geminin	0.0194	0.8278	0.9306
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0116	0.0125
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0751	0.0839
Echinococcus granulosus	small conductance calcium activated potassium	0.0207	0.8895	1
Schistosoma mansoni	calcium-activated potassium channel	0.0207	0.8895	1
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0751	0.0839
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1918	0.2152
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0905	0.1013
Echinococcus multilocularis	cpg binding protein	0.003	0.09	0.1007
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0201	0.0221
Schistosoma mansoni	hypothetical protein	0.0207	0.8895	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0828	0.0926
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.1416	0.145
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.083	0.0928
Schistosoma mansoni	hypothetical protein	0.0018	0.0377	0.0263
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0379	0.0433
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0013	0.0138	0.015
Entamoeba histolytica	hypothetical protein	0.0041	0.1416	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0377	0.0419
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.1918	0.2024
Echinococcus granulosus	lamin	0.0026	0.0751	0.0839
Brugia malayi	Pre-SET motif family protein	0.0204	0.8737	1
Schistosoma mansoni	hypothetical protein	0.0039	0.1318	0.1338
Schistosoma mansoni	lamin	0.0026	0.0751	0.069
Schistosoma mansoni	hypothetical protein	0.0018	0.0377	0.0263
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0201	0.023
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2739	0.3075
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0905	0.0866
Echinococcus multilocularis	lamin	0.0026	0.0751	0.0839
Echinococcus granulosus	cpg binding protein	0.003	0.09	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0138	0.015
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.1918	0.2152
Onchocerca volvulus		0.003	0.0905	0.0167
Echinococcus multilocularis	isocitrate dehydrogenase	0.0018	0.0379	0.042
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0379	0.042
Schistosoma mansoni	hypothetical protein	0.0194	0.8278	0.9295
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.2291	0.245
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0377	0.0419
Schistosoma mansoni	lamin	0.0026	0.0751	0.069
Schistosoma mansoni	cpg binding protein	0.003	0.09	0.086
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0379	0.042
Echinococcus granulosus	intermediate filament protein	0.0026	0.0751	0.0839
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0905	0.3239
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0905	0.0866
Schistosoma mansoni	cpg binding protein	0.003	0.09	0.086
Schistosoma mansoni	hypothetical protein	0.0041	0.1416	0.145
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0729	0.0815
Echinococcus multilocularis	geminin	0.0194	0.8278	0.9306
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0862	0.0964
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0018	0.0379	0.042
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.0862	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0148	0.016
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0377	0.0419
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0018	0.0379	0.042
Toxoplasma gondii	LsmAD domain-containing protein	0.0029	0.0862	0.2974
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.1416	0.1587
Echinococcus granulosus	lamin dm0	0.0026	0.0751	0.0839
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0377	0.0419
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.2129	0.2437
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.0862	1
Brugia malayi	hypothetical protein	0.0041	0.1416	0.1621
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1918	0.2152
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.1918	0.2195
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0018	0.0379	0.5
Echinococcus multilocularis	lamin dm0	0.0026	0.0751	0.0839
Brugia malayi	hypothetical protein	0.0019	0.0403	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0377	0.0419
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0013	0.0138	0.015
Brugia malayi	intermediate filament protein	0.0026	0.0751	0.086
Echinococcus multilocularis	small conductance calcium activated potassium	0.0207	0.8895	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.2413	0.2709
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1318	0.1477
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.0862	0.9182
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.1918	0.2152
Schistosoma mansoni	cpg binding protein	0.0028	0.0828	0.0778
Plasmodium vivax	SET domain protein, putative	0.003	0.0905	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0828	0.0948
Entamoeba histolytica	hypothetical protein	0.0041	0.1416	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.1918	0.2152
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0377	0.0432
Schistosoma mansoni	calcium-activated potassium channel	0.0134	0.5585	0.6217
Leishmania major	hypothetical protein, conserved	0.0029	0.0862	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.0862	1
Entamoeba histolytica	hypothetical protein	0.0041	0.1416	0.5
Loa Loa (eye worm)	hypothetical protein	0.0207	0.8895	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.2129	0.2437
Brugia malayi	hypothetical protein	0.0029	0.0862	0.0987

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 16.8 %	Inhibition of human recombinant MDR1 expressed in mouse L5178Y cells assessed as inhibition of rhodamine-123 efflux at 10'-4 M preincubated for 10 mins measured after 20 mins by FACS analysis	ChEMBL.	24900460
Inhibition (binding)	= 19.7 %	Inhibition of NorA in Staphylococcus aureus 1199B assessed as reduction in ethidium bromide efflux at 50 uM by fluorimetry after 5 mins	ChEMBL.	21141825

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: CHEMBL1651187

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 1489815