TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 878.108 | Formula: C48H82Cl2N6O4
H donors: 4 H acceptors: 2 LogP: 12.88 Rotable bonds: 29
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCCCCCCCCOC(=O)C1=C(C)NC2=[N+]3[C@H]1CC[C@@H]3C[C@@H](N2)CCCCCCCCC)C.[Cl-].[Cl-]
InChi: 1S/C48H80N6O4.2ClH/c1-5-7-9-11-13-17-21-25-37-33-39-27-29-41-43(35(3)49-47(51-37)53(39)41)45(55)57-31-23-19-15-16-20-24-32-58-46(56)44-36(4)50-48-52-38(26-22-18-14-12-10-8-6-2)34-40-28-30-42(44)54(40)48;;/h37-42H,5-34H2,1-4H3,(H2,49,50,51,52,55,56);2*1H/t37-,38-,39+,40+,41-,42-;;/m0../s1
InChiKey: ASULNQBAMUOHEG-UEYRRZJZSA-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	beta LACTamase domain containing family member	0.011	0.1296	0.1296
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1296	0.4533
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.1294	0.3686
Echinococcus multilocularis	dnaJ subfamily B	0.0405	0.5067	0.5067
Entamoeba histolytica	hypothetical protein	0.0042	0.0436	1
Onchocerca volvulus		0.011	0.1296	0.3994
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0276	0.0408
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0044	0.0455	0.0263
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0205	0.2516	0.7221
Echinococcus multilocularis	tar DNA binding protein	0.0205	0.2516	0.2516
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0815	0.4086
Brugia malayi	RNA recognition motif domain containing protein	0.0205	0.2516	0.7222
Schistosoma mansoni	cpg binding protein	0.0028	0.0259	0.0383
Mycobacterium tuberculosis	Conserved protein	0.011	0.1296	0.1463
Mycobacterium tuberculosis	Conserved protein	0.011	0.1296	0.1463
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.011	0.1296	0.1463
Loa Loa (eye worm)	inositol-1	0.0037	0.0363	0.0987
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0276	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0852	0.2402
Schistosoma mansoni	tar DNA-binding protein	0.0205	0.2516	0.3719
Echinococcus granulosus	cpg binding protein	0.003	0.028	0.0414
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0164	0.199	0.2248
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0363	0.1261
Brugia malayi	hypothetical protein	0.028	0.3475	1
Schistosoma mansoni	hypothetical protein	0.0057	0.0626	0.0926
Schistosoma mansoni	ferritin	0.0008	0.0003	0.0005
Schistosoma mansoni	aldehyde dehydrogenase	0.0072	0.0815	0.1205
Schistosoma mansoni	hypothetical protein	0.0042	0.0436	0.0644
Schistosoma mansoni	aldehyde dehydrogenase	0.0072	0.0815	0.1205
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1296	0.4533
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0105	0.1237	0.1237
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0037	0.0363	0.1261
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0105	0.1237	0.1828
Loa Loa (eye worm)	hypothetical protein	0.003	0.0276	0.0735
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1296	0.4533
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.0455	0.0263
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1296	0.4533
Schistosoma mansoni	ferritin	0.0008	0.0003	0.0005
Echinococcus granulosus	inositol monophosphatase 1	0.0037	0.0363	0.0537
Schistosoma mansoni	hypothetical protein	0.0405	0.5067	0.749
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.1294	0.3686
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0338	0.0916
Echinococcus multilocularis	inositol monophosphatase 1	0.0037	0.0363	0.0363
Schistosoma mansoni	hypothetical protein	0.0035	0.0338	0.05
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.068	0.1005
Onchocerca volvulus		0.011	0.1296	0.3994
Echinococcus multilocularis	survival motor neuron protein 1	0.028	0.3475	0.3475
Toxoplasma gondii	aldehyde dehydrogenase	0.0072	0.0815	0.5286
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.0455	0.0263
Schistosoma mansoni	tar DNA-binding protein	0.0205	0.2516	0.3719
Onchocerca volvulus		0.011	0.1296	0.3994
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.011	0.1296	0.1463
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0338	0.092
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1294	0.3683
Entamoeba histolytica	hypothetical protein	0.0042	0.0436	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.011	0.1296	0.1916
Mycobacterium tuberculosis	Conserved protein	0.011	0.1296	0.1463
Mycobacterium ulcerans	beta-lactamase	0.011	0.1296	0.6507
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0044	0.0455	0.0263
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0259	0.0686
Mycobacterium tuberculosis	Probable hydrolase	0.011	0.1296	0.1463
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1237	0.1828
Echinococcus granulosus	tar DNA binding protein	0.0205	0.2516	0.3719
Echinococcus granulosus	ferritin	0.0008	0.0003	0.0005
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.0852	0.2405
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.011	0.1296	0.3689
Mycobacterium ulcerans	lipase LipD	0.011	0.1296	0.6507
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0338	0.0338
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0147	0.1778	0.4032
Schistosoma mansoni	hypothetical protein	0.0035	0.0338	0.05
Leishmania major	mitochondrial DNA polymerase beta	0.0311	0.3872	1
Echinococcus granulosus	expressed protein	0.0008	0.0003	0.0005
Entamoeba histolytica	hypothetical protein	0.0042	0.0436	1
Schistosoma mansoni	hypothetical protein	0.0075	0.0852	0.1259
Schistosoma mansoni	cpg binding protein	0.003	0.028	0.0414
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1296	0.4533
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1296	0.266
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0276	0.0408
Mycobacterium ulcerans	hypothetical protein	0.011	0.1296	0.6507
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0338	0.0916
Echinococcus multilocularis	expressed protein	0.0008	0.0003	0.0003
Echinococcus granulosus	GPCR family 2	0.0035	0.0338	0.05
Schistosoma mansoni	ferritin	0.0008	0.0003	0.0005
Schistosoma mansoni	apoferritin-2	0.0008	0.0003	0.0005
Echinococcus granulosus	dnaJ subfamily B	0.0405	0.5067	0.749
Mycobacterium leprae	conserved hypothetical protein	0.011	0.1296	1
Brugia malayi	beta-lactamase family protein	0.011	0.1296	0.3692
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0338	0.092
Echinococcus granulosus	geminin	0.0537	0.6765	1
Schistosoma mansoni	tar DNA-binding protein	0.0205	0.2516	0.3719
Entamoeba histolytica	hypothetical protein	0.0042	0.0436	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.011	0.1296	0.3692
Brugia malayi	Pre-SET motif family protein	0.0204	0.2497	0.7169
Brugia malayi	Pre-SET motif family protein	0.003	0.0276	0.0739
Brugia malayi	beta-lactamase family protein	0.011	0.1296	0.3692
Schistosoma mansoni	ferritin light chain	0.0008	0.0003	0.0005
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0147	0.1778	0.4032
Mycobacterium tuberculosis	Probable lipase LipE	0.011	0.1296	0.1463
Trichomonas vaginalis	inositol monophosphatase, putative	0.0037	0.0363	0.1261
Loa Loa (eye worm)	TAR-binding protein	0.0205	0.2516	0.7221
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0276	0.0408
Echinococcus multilocularis	geminin	0.0537	0.6765	0.6765
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0815	0.4086
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0105	0.1237	0.3519
Schistosoma mansoni	ferritin	0.0008	0.0003	0.0005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0105	0.1237	0.1237
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0259	0.069
Onchocerca volvulus		0.003	0.0276	0.0065
Schistosoma mansoni	tar DNA-binding protein	0.0205	0.2516	0.3719
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0037	0.0363	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0037	0.0363	0.0853
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0072	0.0815	0.0815
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0035	0.0338	0.0338
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0276	0.0408
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.011	0.1296	0.6507
Loa Loa (eye worm)	RNA binding protein	0.0205	0.2516	0.7221
Brugia malayi	TAR-binding protein	0.0205	0.2516	0.7222
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1296	0.1916
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0338	0.0338
Echinococcus multilocularis	ferritin	0.0008	0.0003	0.0003
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0072	0.0815	0.1205
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0311	0.3872	1
Brugia malayi	hypothetical protein	0.0042	0.0436	0.1201
Treponema pallidum	bacterioferrin (TpF1)	0.0008	0.0003	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.011	0.1296	0.6507
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0033	0.0314	0.0352
Trypanosoma brucei	hypothetical protein, conserved	0.011	0.1296	0.266
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0147	0.1778	0.4032
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.1294	0.3683
Loa Loa (eye worm)	hypothetical protein	0.028	0.3475	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0311	0.3872	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0072	0.0815	0.0919
Brugia malayi	RNA binding protein	0.0205	0.2516	0.7222
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0436	0.0436
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0037	0.0363	0.181
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.07	0.8841	1
Schistosoma mansoni	cpg binding protein	0.003	0.028	0.0414
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0105	0.1237	0.3517
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0598	0.3152
Schistosoma mansoni	hypothetical protein	0.0537	0.6765	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0577	0.0611
Mycobacterium tuberculosis	Probable esterase LipL	0.011	0.1296	0.1463
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1237	0.1828
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0436	0.0644
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0363	0.0537
Schistosoma mansoni	inositol monophosphatase	0.0037	0.0363	0.0537
Leishmania major	hypothetical protein, conserved	0.011	0.1296	0.266
Echinococcus multilocularis	cpg binding protein	0.003	0.028	0.028
Mycobacterium ulcerans	hypothetical protein	0.0164	0.199	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0022	0.0033
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0338	0.05
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0254	0.0376
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0105	0.1237	0.1828
Schistosoma mansoni	tar DNA-binding protein	0.0205	0.2516	0.3719
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0035	0.0338	0.05
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0057	0.0626	0.1753
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0276	0.0276
Schistosoma mansoni	hypothetical protein	0.0537	0.6765	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0276	0.0408
Toxoplasma gondii	hypothetical protein	0.005	0.0537	0.2562
Trichomonas vaginalis	esterase, putative	0.011	0.1296	0.4533
Schistosoma mansoni	survival motor neuron protein	0.0057	0.0626	0.0926
Echinococcus granulosus	survival motor neuron protein 1	0.028	0.3475	0.5138
Mycobacterium tuberculosis	Probable lipase LipD	0.011	0.1296	0.1463
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.011	0.1296	0.1463
Schistosoma mansoni	apoferritin-2	0.0008	0.0003	0.0005
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0436	0.0644
Schistosoma mansoni	hypothetical protein	0.0035	0.0338	0.05
Toxoplasma gondii	ABC1 family protein	0.011	0.1296	1
Loa Loa (eye worm)	beta-lactamase	0.011	0.1296	0.3689
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0105	0.1237	0.1828
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0072	0.0815	0.4086
Plasmodium vivax	hypothetical protein, conserved	0.011	0.1296	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.2497	0.7167
Onchocerca volvulus		0.0232	0.2856	1
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1296	0.266
Schistosoma mansoni	ferritin light chain	0.0008	0.0003	0.0005
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0311	0.3872	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0338	0.05
Brugia malayi	Inositol-1	0.0037	0.0363	0.0991
Mycobacterium leprae	Probable lipase LipE	0.011	0.1296	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1296	0.3689
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0033	0.0314	0.2404
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0022	0.0022
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.2856	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1296	0.1916
Onchocerca volvulus		0.0057	0.0626	0.1414
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0072	0.0815	0.1289
Brugia malayi	beta-lactamase	0.011	0.1296	0.3692

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: CHEMBL554707

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1049936