TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.548 | Formula: C22H28N4O2S
H donors: 4 H acceptors: 3 LogP: 2.16 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NCCC[C@H](C(=O)N[C@@H](C(c1nc2c(s1)cccc2)O)CCc1ccccc1)N
InChi: 1S/C22H28N4O2S/c23-14-6-9-16(24)21(28)25-18(13-12-15-7-2-1-3-8-15)20(27)22-26-17-10-4-5-11-19(17)29-22/h1-5,7-8,10-11,16,18,20,27H,6,9,12-14,23-24H2,(H,25,28)/t16-,18-,20?/m1/s1
InChiKey: NWLJULPLBSEPEW-PGBVBIMESA-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
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.022	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.004	0.0175	0.0175
Echinococcus multilocularis	GA binding protein alpha chain	0.0084	0.2183	0.2183
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Schistosoma mansoni	transcription factor LCR-F1	0.0161	0.5698	0.5745
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.8041	0.8107
Mycobacterium leprae	Probable lipase LipE	0.004	0.0175	0.5
Toxoplasma gondii	exonuclease III APE	0.0041	0.022	0.032
Loa Loa (eye worm)	hypothetical protein	0.0256	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.8041	0.8107
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.3492	0.3492
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.022	0.47
Brugia malayi	latrophilin 2 splice variant baaae	0.0077	0.1875	0.1875
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0175	0.0177
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.022	0.022
Schistosoma mansoni	ap endonuclease	0.0041	0.022	0.0222
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.3492	0.3492
Plasmodium falciparum	basic transcription factor 3b, putative	0.0042	0.027	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0818	0.0818
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0.022	0.47
Brugia malayi	hypothetical protein	0.0161	0.5698	0.5698
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.004	0.0175	0.0175
Brugia malayi	beta-lactamase family protein	0.004	0.0175	0.0175
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0818	0.0818
Schistosoma mansoni	hypothetical protein	0.0052	0.0753	0.0759
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0068	0.1479	0.1479
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.022	0.47
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.022	0.47
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.157	0.1582
Brugia malayi	beta-lactamase	0.004	0.0175	0.0175
Trypanosoma cruzi	transcription factor btf3, putative	0.0042	0.027	1
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.027	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0068	0.1479	0.1479
Entamoeba histolytica	hypothetical protein	0.0161	0.5698	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.004	0.0175	0.0177
Brugia malayi	beta-lactamase family protein	0.004	0.0175	0.0175
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0161	0.5698	0.5698
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0084	0.2183	0.2183
Brugia malayi	TAR-binding protein	0.0213	0.8041	0.8041
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.3492	0.3492
Loa Loa (eye worm)	fli-1 protein	0.0255	0.9919	0.9919
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.8041	0.8107
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.0247	0.0247
Toxoplasma gondii	NAC domain-containing protein	0.0042	0.027	0.0681
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.157	0.1444
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0.022	0.47
Entamoeba histolytica	hypothetical protein	0.0042	0.027	0.0092
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0818	0.0818
Echinococcus multilocularis	survival motor neuron protein 1	0.0256	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0818	0.0824
Brugia malayi	Ets-domain containing protein	0.0084	0.2183	0.2183
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.8041	0.8107
Echinococcus multilocularis	tar DNA binding protein	0.0213	0.8041	0.8041
Brugia malayi	Fli-1 protein	0.0255	0.9919	0.9919
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0753	0.0753
Schistosoma mansoni	transcription factor btf3	0.0042	0.027	0.0272
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.157	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.157	0.157
Schistosoma mansoni	hypothetical protein	0.0181	0.6603	0.6657
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0161	0.5698	0.5698
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0753	0.0759
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0041	0.022	0.032
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0213	0.8041	0.8041
Entamoeba histolytica	hypothetical protein	0.0161	0.5698	1
Schistosoma mansoni	hypothetical protein	0.0161	0.5698	0.5745
Schistosoma mansoni	ap endonuclease	0.0041	0.022	0.0222
Leishmania major	basic transcription factor 3a, putative	0.0042	0.027	0.0681
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.022	0.022
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.022	0.022
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0818	0.0818
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.027	1
Loa Loa (eye worm)	beta-lactamase	0.004	0.0175	0.0175
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.0247	0.0247
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0.022	0.47
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0496	0.0496
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0.022	0.032
Trypanosoma brucei	transcription factor BTF3, putative	0.0042	0.027	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.157	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.157	1
Schistosoma mansoni	gabp alpha	0.0084	0.2183	0.2201
Loa Loa (eye worm)	hypothetical protein	0.004	0.0175	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0373	0.0373
Echinococcus granulosus	transcription factor btf3	0.0042	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3492	0.3492
Schistosoma mansoni	ets-related	0.0255	0.9919	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.205	0.205
Brugia malayi	RNA binding protein	0.0213	0.8041	0.8041
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.027	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0595	0.0595
Loa Loa (eye worm)	ICD-1 protein	0.0042	0.027	0.027
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0041	0.022	0.0046
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0818	0.0818
Echinococcus granulosus	GA binding protein alpha chain	0.0084	0.2183	0.2183
Echinococcus multilocularis	transcription factor btf3	0.0042	0.027	0.027
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0818	0.0818
Brugia malayi	Ets-domain containing protein	0.0084	0.2183	0.2183
Brugia malayi	RNA recognition motif domain containing protein	0.0213	0.8041	0.8041
Entamoeba histolytica	transcription factor BTF3, putative	0.0042	0.027	0.0092
Entamoeba histolytica	hypothetical protein	0.0161	0.5698	1
Mycobacterium leprae	conserved hypothetical protein	0.004	0.0175	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.1632	0.1632
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.157	0.157
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1875	0.1875
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.022	0.022
Entamoeba histolytica	hypothetical protein	0.0161	0.5698	1
Echinococcus granulosus	geminin	0.0181	0.6603	0.6603
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.157	1
Brugia malayi	Bromodomain containing protein	0.0086	0.2272	0.2272
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0818	0.0824
Loa Loa (eye worm)	TAR-binding protein	0.0213	0.8041	0.8041
Onchocerca volvulus		0.0052	0.0753	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.004	0.0175	0.0175
Brugia malayi	beta-NAC-like protein	0.0042	0.027	0.027
Echinococcus multilocularis	geminin	0.0181	0.6603	0.6603
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.022	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.004	0.0175	0.0175
Loa Loa (eye worm)	RNA binding protein	0.0213	0.8041	0.8041
Echinococcus granulosus	survival motor neuron protein 1	0.0256	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.157	0.1582
Trypanosoma cruzi	transcription factor btf3, putative	0.0042	0.027	1
Schistosoma mansoni	bromodomain containing protein	0.0072	0.1664	0.1678
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.157	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0253	0.9829	1
Schistosoma mansoni	hypothetical protein	0.0181	0.6603	0.6657
Schistosoma mansoni	tar DNA-binding protein	0.0213	0.8041	0.8107
Plasmodium vivax	basic transcription factor 3b, putative	0.0042	0.027	1
Brugia malayi	Bromodomain containing protein	0.0044	0.0369	0.0369
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0818	0.0824
Schistosoma mansoni	hypothetical protein	0.0077	0.1875	0.1891
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.022	0.5
Echinococcus granulosus	tar DNA binding protein	0.0213	0.8041	0.8041

Activities

No activities found for this compound.

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: CHEMBL1184547

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1154163