TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 560.753 | Formula: C31H40N6O2S
H donors: 3 H acceptors: 4 LogP: 6.2 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCNc1nc(NC[C@@H]2CC[C@H](CC2)CNS(=O)(=O)c2cccc3c2cccc3)nc2c1cccc2)C
InChi: 1S/C31H40N6O2S/c1-37(2)20-8-19-32-30-27-12-5-6-13-28(27)35-31(36-30)33-21-23-15-17-24(18-16-23)22-34-40(38,39)29-14-7-10-25-9-3-4-11-26(25)29/h3-7,9-14,23-24,34H,8,15-22H2,1-2H3,(H2,32,33,35,36)/t23-,24-
InChiKey: CNBIMUAGAFTCTB-RQNOJGIXSA-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	jumonji/arid domain-containing protein	0.0059	0.1475	0.0951
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.1227	0.0618
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0675	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.0226
Echinococcus granulosus	histone acetyltransferase KAT2B	0.014	0.4351	0.4263
Brugia malayi	jmjC domain containing protein	0.0059	0.1475	0.1354
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.018	0.5749	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0675	0.0474
Echinococcus multilocularis	lysine specific demethylase 5A	0.0059	0.1475	0.095
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.018	0.5749	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0649	0.0662
Loa Loa (eye worm)	hypothetical protein	0.018	0.5749	0.6146
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0675	0.0028
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0783	1
Loa Loa (eye worm)	CMGC/MAPK/JNK protein kinase	0.0282	0.9332	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0144	0.4494	0.4428
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.0907	0.0457
Echinococcus granulosus	m phase inducer phosphatasecdc25	0.018	0.5749	0.5873
Onchocerca volvulus		0.0036	0.0675	0.0783
Brugia malayi	TAR-binding protein	0.0063	0.1633	0.1529
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1633	0.172
Trichomonas vaginalis	m-phase inducer phosphatase, putative	0.018	0.5749	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0244	0.0424
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1633	0.1133
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0675	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0675	0.0903
Loa Loa (eye worm)	hypothetical protein	0.0166	0.5254	0.5614
Echinococcus granulosus	c-Jun N-terminal kinases	0.0282	0.9332	1
Brugia malayi	jmjC domain containing protein	0.0059	0.1475	0.1354
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.4989	0.6674
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1633	0.1133
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0244	0.0424
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0675	0.0903
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0059	0.1475	0.0951
Brugia malayi	beta-lactamase	0.0036	0.0675	0.0474
Trichomonas vaginalis	cdc25c, putative	0.018	0.5749	1
Schistosoma mansoni	jumonji domain containing protein	0.0059	0.1475	0.0951
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0675	0.1294
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0244	0.0424
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1633	0.1133
Onchocerca volvulus		0.018	0.5749	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0144	0.4494	0.4676
Echinococcus multilocularis	c Jun NH2 terminal kinase	0.0282	0.9332	1
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1633	0.1529
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0675	0.0903
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0675	0.1294
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.018	0.5749	1
Toxoplasma gondii	hypothetical protein	0.0048	0.112	1
Brugia malayi	Stress-activated protein kinase jnk-1	0.0282	0.9332	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0902	0.027
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0675	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0902	0.0243
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0424
Onchocerca volvulus		0.018	0.5749	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0675	0.0442
Entamoeba histolytica	rodhanase-like domain containing protein	0.018	0.5749	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0034	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0675	0.0903
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0675	0.0029
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0675	0.7343
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0675	0.0903
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1633	0.1133
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.4423	0.402
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0675	0.0903
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1633	0.1133
Brugia malayi	Rhodanese-like domain containing protein	0.018	0.5749	0.6057
Loa Loa (eye worm)	spectraplakin	0.0035	0.0649	0.0662
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1633	0.172
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0059	0.1475	0.095
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0244	0.0326
Loa Loa (eye worm)	hypothetical protein	0.018	0.5749	0.6146
Brugia malayi	Rhodanese-like domain containing protein	0.018	0.5749	0.6057
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Onchocerca volvulus		0.018	0.5749	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0301	1	1
Schistosoma mansoni	m-phase inducer phosphatase(cdc25)	0.018	0.5749	0.5873
Onchocerca volvulus		0.0036	0.0675	0.0783
Schistosoma mansoni	serine/threonine protein kinase	0.0282	0.9332	1
Entamoeba histolytica	rodhanase-like domain containing protein	0.018	0.5749	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0902	0.027
Brugia malayi	Growth-Arrest-Specific Protein 2 Domain containing protein	0.0035	0.0649	0.0446
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0675	0.0903
Trichomonas vaginalis	cdc25b, putative	0.018	0.5749	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0034	0.0045
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0783	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1633	0.172
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0244	0.0326
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0244	0.0424
Mycobacterium ulcerans	hypothetical protein	0.0158	0.4989	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0675	0.0903
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0675	0.0474
Mycobacterium ulcerans	lipase LipD	0.0036	0.0675	0.1294
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0675	0.0028
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0675	0.0689
Loa Loa (eye worm)	acetyltransferase	0.0144	0.4494	0.4796
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0301	1	1
Trichomonas vaginalis	mitotic inducer phosphatase CDC25, putative	0.018	0.5749	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.0907	0.5209
Echinococcus multilocularis	m phase inducer phosphatase(cdc25)	0.018	0.5749	0.5873
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0144	0.4494	0.4427
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0675	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0244	0.0424
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.4423	0.4036
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.0226
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.0907	0.0457
Entamoeba histolytica	rodhanase-like domain containing protein	0.018	0.5749	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1633	0.1133
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0675	0.003
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0675	0.0689
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.0907	0.0297
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.0907	1
Trichomonas vaginalis	cdc25b, putative	0.018	0.5749	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0783	0.0978
Brugia malayi	RNA binding protein	0.0063	0.1633	0.1529
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0675	0.0029
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0675	0.1294
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.0907	0.5209
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0424
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0675	0.003
Echinococcus granulosus	lysine specific demethylase 5A	0.0059	0.1475	0.095
Brugia malayi	VAB-10A protein	0.0035	0.0649	0.0446
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1475	0.1549
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0675	0.0903
Onchocerca volvulus		0.0036	0.0675	0.0783
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.4423	0.4284
Loa Loa (eye worm)	hypothetical protein	0.0166	0.5254	0.5614
Brugia malayi	beta-lactamase family protein	0.0036	0.0675	0.0474
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0675	0.0689
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0244	0.0226
Onchocerca volvulus		0.018	0.5749	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0059	0.1475	0.095
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0244	0.0424
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0902	0.027
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1633	0.1133
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.7476	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 96 %	Ability of the compound to inhibit the food intake of Sprague-Dawley rats at 30 mg/kg after intraperitoneal administration.	ChEMBL.	9925722

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 101252