TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 713.826 | Formula: C35H35N7O6S2
H donors: 4 H acceptors: 9 LogP: 3.17 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: O[C@H]([C@@H](NC(=O)c1cc(cc(c1)N(S(=O)(=O)C)C)C(=O)N[C@@H](c1ccccc1)C)Cc1ccccc1)C(=O)Nc1nnc(s1)c1ccncc1
InChi: 1S/C35H35N7O6S2/c1-22(24-12-8-5-9-13-24)37-31(44)26-19-27(21-28(20-26)42(2)50(3,47)48)32(45)38-29(18-23-10-6-4-7-11-23)30(43)33(46)39-35-41-40-34(49-35)25-14-16-36-17-15-25/h4-17,19-22,29-30,43H,18H2,1-3H3,(H,37,44)(H,38,45)(H,39,41,46)/t22-,29+,30-/m1/s1
InChiKey: NLEQPIMQFXQSDK-ZDERHKTGSA-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	thyroid hormone receptor	0.0131	0.1333	0.3956
Toxoplasma gondii	PHD-finger domain-containing protein	0.0056	0.0381	0.9056
Onchocerca volvulus		0.0048	0.0281	0.0548
Echinococcus granulosus	lamin	0.0048	0.0281	0.0771
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0419	1
Brugia malayi	RNA, U transporter 1	0.0077	0.0652	0.2535
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Schistosoma mansoni	intermediate filament proteins	0.0048	0.0281	0.0789
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.0419	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0019	0.0052
Echinococcus multilocularis	voltage gated potassium channel	0.0031	0.0069	0.005
Brugia malayi	jmjC domain containing protein	0.0068	0.053	0.2061
Brugia malayi	RNA binding protein	0.0113	0.1098	0.4269
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0056	0.0381	0.1092
Toxoplasma gondii	ABC1 family protein	0.0033	0.0088	0.1726
Schistosoma mansoni	hypothetical protein	0.016	0.1693	0.504
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.0419	0.1177
Brugia malayi	Intermediate filament tail domain containing protein	0.0048	0.0281	0.1093
Echinococcus multilocularis	jumonji domain containing protein	0.0078	0.0658	0.064
Loa Loa (eye worm)	jmjC domain-containing protein	0.0116	0.1133	0.3139
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.1098	0.3249
Schistosoma mansoni	hypothetical protein	0.0036	0.0134	0.0346
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0187	0.2038	0.5646
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0187	0.2038	0.7926
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0086	0.0762	0.2965
Onchocerca volvulus		0.0312	0.3609	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0033	0.0088	0.0069
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0113	0.1098	0.3041
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0187	0.2038	0.7926
Echinococcus granulosus	jumonji domain containing protein	0.0078	0.0658	0.1879
Trypanosoma cruzi	hypothetical protein, conserved	0.0033	0.0088	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0209	0.231	1
Loa Loa (eye worm)	RNA binding protein	0.0113	0.1098	0.3041
Mycobacterium leprae	conserved hypothetical protein	0.0033	0.0088	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0086	0.0762	0.0745
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.0762	0.2239
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0086	0.0762	0.2112
Onchocerca volvulus		0.0094	0.0864	0.2205
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0281	0.0779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.0762	0.2239
Trypanosoma cruzi	hypothetical protein, conserved	0.0033	0.0088	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0224	0.062
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0069	0.0151
Onchocerca volvulus		0.0048	0.0281	0.0548
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0266	0.1036
Echinococcus multilocularis	snurportin 1	0.029	0.3339	0.3327
Echinococcus granulosus	intermediate filament protein	0.0048	0.0281	0.0771
Loa Loa (eye worm)	beta-lactamase	0.0033	0.0088	0.0244
Echinococcus multilocularis	lamin dm0	0.0048	0.0281	0.0263
Schistosoma mansoni	hypothetical protein	0.0031	0.0069	0.0151
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0059	0.0423	0.1172
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0069	0.0151
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0088	1
Mycobacterium leprae	Probable lipase LipE	0.0033	0.0088	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0113	0.1095	0.1078
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0183	0.1987	0.1972
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0069	0.0192
Onchocerca volvulus		0.0217	0.2409	0.6591
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0033	0.0088	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0047	0.027	0.0748
Echinococcus granulosus	geminin	0.016	0.1693	0.4922
Loa Loa (eye worm)	hypothetical protein	0.023	0.2571	0.7123
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0266	0.0745
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0059	0.0423	0.1189
Brugia malayi	RNA recognition motif domain containing protein	0.0113	0.1098	0.4269
Onchocerca volvulus		0.0195	0.214	0.5826
Echinococcus granulosus	GPCR family 2	0.0059	0.0423	0.1189
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0033	0.0096	1
Loa Loa (eye worm)	hypothetical protein	0.0187	0.2038	0.5646
Schistosoma mansoni	thyroid hormone receptor	0.0131	0.1333	0.3956
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0419	0.1205
Echinococcus granulosus	tumor protein p63	0.0297	0.3419	1
Brugia malayi	TAR-binding protein	0.0113	0.1098	0.4269
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0086	0.0762	0.2239
Trypanosoma brucei	hypothetical protein, conserved	0.0033	0.0088	0.8974
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.0419	0.0401
Echinococcus multilocularis	geminin	0.016	0.1693	0.1677
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0031	0.0069	0.0269
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0086	0.0762	0.2186
Echinococcus granulosus	PHD finger protein rhinoceros	0.0056	0.0381	0.1066
Echinococcus granulosus	snurportin 1	0.029	0.3339	0.9766
Echinococcus granulosus	tar DNA binding protein	0.0113	0.1098	0.3172
Brugia malayi	latrophilin 2 splice variant baaae	0.0128	0.129	0.5019
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0059	0.0423	0.1646
Brugia malayi	Trypsin family protein	0.0217	0.2409	0.9369
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0048	0.0281	0.0779
Schistosoma mansoni	hypothetical protein	0.0047	0.0266	0.0745
Brugia malayi	PHD-finger family protein	0.0056	0.0381	0.1483
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.2571	0.7506
Schistosoma mansoni	lamin	0.0048	0.0281	0.0789
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.0088	0.0208
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0312	0.3609	1
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.029	0.3339	0.9253
Brugia malayi	beta-lactamase family protein	0.0033	0.0088	0.0342
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0086	0.0762	0.0745
Echinococcus multilocularis	tumor protein p63	0.0297	0.3419	0.3407
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0086	0.0762	0.2186
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0059	0.0423	0.0405
Brugia malayi	Importin beta-1 subunit	0.0027	0.0019	0.0074
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0088	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0419	1
Brugia malayi	hypothetical protein	0.023	0.2571	1
Brugia malayi	Latrophilin receptor protein 2	0.0059	0.0423	0.1646
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0183	0.1987	0.5788
Loa Loa (eye worm)	hypothetical protein	0.0217	0.2409	0.6674
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0423	0.1172
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.0419	1
Echinococcus multilocularis	musashi	0.0048	0.0281	0.0263
Schistosoma mansoni	jumonji domain containing protein	0.0146	0.1512	0.4496
Schistosoma mansoni	hypothetical protein	0.0056	0.0381	0.1092
Entamoeba histolytica	hypothetical protein	0.0036	0.0134	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0069	0.0151
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.0088	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0886	0.2454
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.053	0.1539
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0069	0.0151
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0134	0.0346
Brugia malayi	Bromodomain containing protein	0.0056	0.0381	0.1483
Schistosoma mansoni	voltage-gated potassium channel	0.0031	0.0069	0.0151
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.0419	0.1205
Echinococcus multilocularis	tar DNA binding protein	0.0113	0.1098	0.1081
Entamoeba histolytica	hypothetical protein	0.0036	0.0134	0.5
Schistosoma mansoni	hypothetical protein	0.0059	0.0423	0.1217
Brugia malayi	jmjC domain containing protein	0.0183	0.1987	0.7728
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Brugia malayi	beta-lactamase family protein	0.0033	0.0088	0.0342
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0381	0.1057
Entamoeba histolytica	hypothetical protein	0.0036	0.0134	0.5
Schistosoma mansoni	hypothetical protein	0.0128	0.129	0.3829
Echinococcus multilocularis	lamin	0.0048	0.0281	0.0263
Loa Loa (eye worm)	PHD-finger family protein	0.0056	0.0381	0.1057
Brugia malayi	intermediate filament protein	0.0048	0.0281	0.1093
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.2571	0.2557
Loa Loa (eye worm)	intermediate filament protein	0.0048	0.0281	0.0779
Echinococcus granulosus	beta LACTamase domain containing family member	0.0033	0.0088	0.0203
Plasmodium falciparum	phd finger protein, putative	0.0056	0.0381	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0031	0.0069	0.005
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.1098	0.3249
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.0419	0.1491
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0031	0.0069	0.0269
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0033	0.0088	0.0244
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	0.2409	0.7197
Schistosoma mansoni	lamin	0.0048	0.0281	0.0789
Echinococcus granulosus	peregrin	0.0056	0.0381	0.1066
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0059	0.0423	0.0405
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0113	0.1095	0.3164
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.1098	0.3249
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.053	0.0512
Echinococcus multilocularis	GPCR, family 2	0.0059	0.0423	0.0405
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0131	0.1333	0.1316
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0033	0.0088	0.0208
Giardia lamblia	PHD finger protein 15	0.0056	0.0381	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0043	0.0224	0.0617
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0134	0.0115
Schistosoma mansoni	60S ribosomal protein L21	0.0031	0.0069	0.0151
Schistosoma mansoni	hypothetical protein	0.0113	0.1095	0.324
Schistosoma mansoni	hypothetical protein	0.0059	0.0423	0.1217
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0217	0.2409	0.7197
Schistosoma mansoni	hypothetical protein	0.029	0.3339	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0056	0.0381	0.0363
Schistosoma mansoni	hypothetical protein	0.0059	0.0423	0.1217
Echinococcus multilocularis	peregrin	0.0056	0.0381	0.0363
Brugia malayi	beta-lactamase	0.0033	0.0088	0.0342
Trichomonas vaginalis	D-aminoacylase, putative	0.0033	0.0088	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.0419	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0134	0.0338
Echinococcus granulosus	single minded 2	0.0031	0.0069	0.0148
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0068	0.053	0.1539
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.1098	0.3249
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0031	0.0069	0.0148
Toxoplasma gondii	PHD-finger domain-containing protein	0.0056	0.0381	0.9056
Brugia malayi	hypothetical protein	0.0036	0.0134	0.052
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0059	0.0423	0.1189
Loa Loa (eye worm)	jmjC domain-containing protein	0.0068	0.053	0.1468
Echinococcus granulosus	lamin dm0	0.0048	0.0281	0.0771
Onchocerca volvulus		0.0043	0.0224	0.0385
Trichomonas vaginalis	penicillin-binding protein, putative	0.0033	0.0088	1
Plasmodium vivax	hypothetical protein, conserved	0.0033	0.0088	0.1905
Loa Loa (eye worm)	hypothetical protein	0.0128	0.129	0.3575
Schistosoma mansoni	hypothetical protein	0.0059	0.0423	0.1217
Plasmodium vivax	hypothetical protein, conserved	0.0056	0.0381	1
Echinococcus granulosus	voltage gated potassium channel	0.0031	0.0069	0.0148
Schistosoma mansoni	hypothetical protein	0.016	0.1693	0.504
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0088	0.0244
Onchocerca volvulus		0.0047	0.0266	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0217	0.2409	0.6674
Onchocerca volvulus	Alhambra homolog	0.0056	0.0381	0.0833
Loa Loa (eye worm)	TAR-binding protein	0.0113	0.1098	0.3041
Trichomonas vaginalis	esterase, putative	0.0033	0.0088	1
Echinococcus granulosus	lysine specific demethylase 5A	0.0068	0.053	0.1503
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.1098	0.3249
Entamoeba histolytica	hypothetical protein	0.0036	0.0134	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 49 %	Inhibition of recombinant human BACE1 at 2 uM by FRET analysis	ChEMBL.	23993670

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: CHEMBL2442227

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 1789831