TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 558.631 | Formula: C29H34N8O4
H donors: 3 H acceptors: 4 LogP: 0.35 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1cc(cn1C)NC(=O)c1cc(cn1C)c1ccccn1)Nc1cc(n(c1)C)C(=O)NCCN1CCOCC1
InChi: 1S/C29H34N8O4/c1-34-17-20(23-6-4-5-7-30-23)14-24(34)28(39)32-22-16-26(36(3)19-22)29(40)33-21-15-25(35(2)18-21)27(38)31-8-9-37-10-12-41-13-11-37/h4-7,14-19H,8-13H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChiKey: STDZGQIIHAQGJO-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	histone-lysine n-methyltransferase suv9	0.0029	0.0879	0.1192
Brugia malayi	Bromodomain containing protein	0.0074	0.2868	0.3284
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.163	0.2211
Brugia malayi	Bloom's syndrome protein homolog	0.0024	0.0621	0.0711
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1254	0.1436
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1579	0.2142
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1616	0.1507
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2679	0.3068
Schistosoma mansoni	hypothetical protein	0.0166	0.7029	0.9536
Loa Loa (eye worm)	prolyl oligopeptidase	0.0174	0.7371	0.844
Schistosoma mansoni	bromodomain containing protein	0.0062	0.2352	0.319
Schistosoma mansoni	hypothetical protein	0.0033	0.1065	0.1445
Trypanosoma brucei	serine peptidase, Clan SC, Family S9B	0.0058	0.2188	0.5752
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0879	0.1192
Echinococcus multilocularis	dipeptidyl aminopeptidaseprotein	0.0174	0.7371	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0258	0.035
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0472	0.0541
Schistosoma mansoni	zinc finger protein	0.0015	0.0237	0.0322
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0092	0.371	0.4248
Echinococcus granulosus	GPCR family 2	0.0015	0.0258	0.035
Trypanosoma cruzi	oligopeptidase B-like protein, putative	0.0014	0.0182	0.015
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0182	0.0054
Leishmania major	hypothetical protein, conserved	0.0015	0.0237	0.0304
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0258	0.0296
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1579	0.1808
Brugia malayi	PHD-finger family protein	0.0024	0.0661	0.0757
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0493	0.8298
Trypanosoma cruzi	oligopeptidase b	0.0014	0.0182	0.015
Echinococcus multilocularis	bloom syndrome protein	0.0024	0.0621	0.0843
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0046	0.163	0.2211
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.1065	0.1219
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0014	0.0182	0.015
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0023	0.0594	1
Toxoplasma gondii	acylaminoacyl-peptidase, putative	0.0014	0.0182	0.0833
Plasmodium vivax	SET domain protein, putative	0.0029	0.0879	1
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0092	0.371	0.5033
Schistosoma mansoni	hypothetical protein	0.0015	0.0258	0.035
Echinococcus multilocularis	zinc finger protein	0.0019	0.0426	0.0578
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3227	0.3695
Brugia malayi	hypothetical protein	0.0045	0.157	0.1797
Leishmania major	oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein	0.0014	0.0182	0.015
Trypanosoma cruzi	dipeptidyl-peptidase 8-like serine peptidase	0.0058	0.2188	0.5752
Toxoplasma gondii	dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein	0.0058	0.2188	1
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0.0182	0.015
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0258	0.0296
Trichomonas vaginalis	DNA helicase recq, putative	0.0024	0.0621	0.0499
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.1147	0.1555
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Onchocerca volvulus	Dipeptidyl peptidase family member 1 homolog	0.0174	0.7371	0.7322
Trypanosoma cruzi	serine peptidase, Clan SC, Family S9B	0.0058	0.2188	0.5752
Echinococcus multilocularis	Dipeptidyl peptidase 9	0.0058	0.2188	0.2969
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0879	0.1192
Schistosoma mansoni	hypothetical protein	0.0015	0.0258	0.035
Plasmodium falciparum	peptidase, putative	0.0014	0.0182	0.307
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.176	0.2015
Brugia malayi	Pre-SET motif family protein	0.0204	0.8733	1
Toxoplasma gondii	prolyl endopeptidase	0.0014	0.0182	0.0833
Echinococcus granulosus	bloom syndrome protein	0.0024	0.0621	0.0843
Onchocerca volvulus		0.0148	0.6221	0.6151
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0258	0.035
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.2194	0.2976
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0046	0.163	0.2211
Schistosoma mansoni	hypothetical protein	0.0015	0.0237	0.0322
Leishmania major	oligopeptidase b	0.0014	0.0182	0.015
Schistosoma mansoni	hypothetical protein	0.0015	0.0258	0.035
Onchocerca volvulus		0.0029	0.0879	0.0709
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1579	0.2142
Echinococcus multilocularis	prolyl endopeptidase	0.0014	0.0182	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0119	0.4887	0.5596
Brugia malayi	serine/threonine-protein kinase plk-2	0.0092	0.371	0.4248
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0.0182	0.015
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0023	0.0594	0.2713
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.2194	0.2976
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0258	0.035
Leishmania major	dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B	0.0058	0.2188	0.5752
Schistosoma mansoni	hypothetical protein	0.0166	0.7029	0.9536
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0209
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0016	0.027	0.1234
Trypanosoma brucei	ISWI complex protein	0.0015	0.0237	0.0304
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Brugia malayi	Bromodomain containing protein	0.0038	0.1251	0.1432
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0557	0.0755
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0023	0.0594	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0014	0.0182	0.0247
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1579	0.2142
Schistosoma mansoni	subfamily S9B unassigned peptidase (S09 family)	0.0174	0.7371	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.3227	0.4377
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.176	0.2015
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1579	0.2142
Trichomonas vaginalis	DNA helicase recq1, putative	0.0024	0.0621	0.0499
Trypanosoma cruzi	oligopeptidase b	0.0014	0.0182	0.015
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0092	0.371	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0014	0.0182	0.0054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1579	0.2142
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1065	0.1219
Trypanosoma brucei	polo-like protein kinase	0.0092	0.371	1
Trypanosoma cruzi	serine peptidase, clan SC, family S9A-like protein, putative	0.0014	0.0182	0.015
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0594	1
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0014	0.0182	0.0247
Echinococcus granulosus	prolyl endopeptidase	0.0014	0.0182	0.0247
Mycobacterium leprae	conserved hypothetical protein	0.0023	0.0594	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0258	0.0296
Leishmania major	phosphopantetheinyl transferase-like protein	0.0023	0.0594	0.1299
Loa Loa (eye worm)	hypothetical protein	0.0046	0.163	0.1866
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.176	0.2015
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1579	0.1808
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0258	0.035
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0017	0.0315	0.0427
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0016	0.0279	0.1383
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Schistosoma mansoni	acylaminoacyl-peptidase (S09 family)	0.0014	0.0182	0.0247
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0557	0.0755
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0023	0.0594	0.5
Trypanosoma brucei	prolyl endopeptidase	0.0014	0.0182	0.015
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0092	0.371	0.5033
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0342	0.0391
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0.0182	0.015
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.3227	0.3695
Schistosoma mansoni	hypothetical protein	0.0015	0.0258	0.035
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0023	0.0594	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0594	0.1299
Schistosoma mansoni	dipeptidyl-peptidase 9 (S09 family)	0.0058	0.2188	0.2969
Brugia malayi	prolyl oligopeptidase family protein	0.0014	0.0182	0.0209
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0023	0.0594	0.5908
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0315	0.0427
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.371	0.5033
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.3227	0.4377
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.00000000019884	0.0000000009086
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0023	0.0594	0.2713
Trichomonas vaginalis	set domain proteins, putative	0.0232	1	1
Schistosoma mansoni	hypothetical protein	0.002	0.0472	0.0641
Brugia malayi	prolyl oligopeptidase family protein	0.0014	0.0182	0.0209
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0023	0.0594	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1579	0.2142
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0209
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.371	1
Echinococcus multilocularis	geminin	0.0166	0.7029	0.9536
Leishmania major	prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative	0.0014	0.0182	0.015
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0092	0.371	0.3593
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0014	0.0182	0.0491
Giardia lamblia	Kinase, PLK	0.0092	0.371	1
Echinococcus granulosus	dipeptidyl aminopeptidaseprotein	0.0174	0.7371	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.1147	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0045	0.157	0.1797
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0258	0.035
Loa Loa (eye worm)	prolyl oligopeptidase	0.0014	0.0182	0.0209
Brugia malayi	prolyl oligopeptidase family protein	0.0058	0.2188	0.2506
Trypanosoma brucei	Dipeptidyl-peptidase 8-like, putative	0.0058	0.2188	0.5752
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0014	0.0182	0.0247
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0258	0.0296
Brugia malayi	hypothetical protein	0.0148	0.6221	0.7124
Entamoeba histolytica	prolyl oligopeptidase family protein	0.0014	0.0182	0.015
Echinococcus multilocularis	acylamino acid releasing enzyme	0.0014	0.0182	0.0247
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.083	0.1126
Trypanosoma brucei	hypothetical protein, conserved	0.0023	0.0594	0.1299
Brugia malayi	Pre-SET motif family protein	0.0029	0.0879	0.1006
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0237	0.0304
Echinococcus granulosus	acylamino acid releasing enzyme	0.0014	0.0182	0.0247
Entamoeba histolytica	dipeptidyl-peptidase, putative	0.0014	0.0182	0.015
Trypanosoma cruzi	hypothetical protein, conserved	0.0014	0.0182	0.015
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1579	0.2142
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0092	0.371	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0092	0.371	1
Brugia malayi	prolyl oligopeptidase family protein	0.0174	0.7371	0.844
Echinococcus granulosus	geminin	0.0166	0.7029	0.9536
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.3227	0.4377
Entamoeba histolytica	hypothetical protein, conserved	0.0014	0.0182	0.015
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Echinococcus granulosus	zinc finger protein	0.0019	0.0426	0.0578
Giardia lamblia	Alanyl dipeptidyl peptidase	0.0014	0.0182	0.0491
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0023	0.0594	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0092	0.371	0.3628
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0315	0.0427
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0557	0.0755
Trypanosoma cruzi	ISWI complex protein	0.0015	0.0237	0.0304
Schistosoma mansoni	zinc finger protein	0.0019	0.0426	0.0578
Schistosoma mansoni	blooms syndrome DNA helicase	0.0019	0.0399	0.0541
Loa Loa (eye worm)	hypothetical protein	0.0049	0.176	0.2015
Schistosoma mansoni	kinase	0.0047	0.1671	0.2267
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1442	0.1652
Loa Loa (eye worm)	hypothetical protein	0.004	0.1358	0.1555
Trypanosoma cruzi	prolyl endopeptidase	0.0014	0.0182	0.015
Trypanosoma brucei	prolyl oligopeptidase, putative	0.0014	0.0182	0.015
Loa Loa (eye worm)	hypothetical protein	0.0148	0.6221	0.7124
Trypanosoma brucei	serine peptidase, clan SC, family S9A-like protein	0.0014	0.0182	0.015
Toxoplasma gondii	hypothetical protein	0.0014	0.0182	0.0833
Trichomonas vaginalis	Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase	0.0014	0.0182	0.0054
Onchocerca volvulus		0.0082	0.3227	0.3101
Trypanosoma brucei	oligopeptidase b	0.0014	0.0182	0.015
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1616	0.1507
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0182	0.0209
Brugia malayi	prolyl oligopeptidase family protein	0.0014	0.0182	0.0209
Echinococcus granulosus	histone lysine methyltransferase setb	0.0046	0.163	0.2211
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.8733	1
Trypanosoma brucei	Alpha/beta hydrolase domain-containing protein	0.0014	0.0182	0.015
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0017	0.0315	0.0427
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0879	0.4015
Loa Loa (eye worm)	RecQ helicase	0.0024	0.0621	0.0711
Echinococcus granulosus	Dipeptidyl peptidase 9	0.0058	0.2188	0.2969

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 16 ug ml-1	In vitro antimicrobial activity against methicillin resistant S. aureus 27660	ChEMBL.	12930152
MIC (functional)	> 32 ug ml-1	In vitro antimicrobial activity against vancomycin-susceptible E. faecalis 29212	ChEMBL.	12930152
MIC (functional)	> 32 ug ml-1	In vitro antimicrobial activity against penicillin-intermediate S. pneumoniae 49619	ChEMBL.	12930152

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: CHEMBL125517

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 220783