TDR Targets

Basic information

Technical information

TDR Targets ID: 536853
Name: ulithiacyclamide B
MW: 797.002 | Formula: C35H40N8O6S4
H donors: 4 H acceptors: 6 LogP: 3.75 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]2CSSC[C@@H](NC(=O)c3nc1sc3)C1=N[C@@H]([C@H](O1)C)C(=O)N[C@@H](c1nc(C(=O)N2)cs1)Cc1ccccc1)C
InChi: 1S/C35H40N8O6S4/c1-16(2)10-20-34-40-22(12-50-34)28(44)38-25-15-53-52-14-24(32-42-26(17(3)48-32)30(46)36-20)39-29(45)23-13-51-35(41-23)21(11-19-8-6-5-7-9-19)37-31(47)27-18(4)49-33(25)43-27/h5-9,12-13,16-18,20-21,24-27H,10-11,14-15H2,1-4H3,(H,36,46)(H,37,47)(H,38,44)(H,39,45)/t17-,18-,20-,21-,24-,25-,26+,27+/m1/s1
InChiKey: ALXRBWFBPYGRNS-CIQZLZIBSA-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

122759-67-5
Ulithiacyclamide, 8-de(2-methylpropyl)-8-(phenylmethyl)-

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
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.024	0.0211
Entamoeba histolytica	hypothetical protein	0.0035	0.0611	0.0838
Brugia malayi	hypothetical protein	0.0035	0.0611	0.0611
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.103	0.103
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.1018	0.1018
Leishmania major	phosphoglycerate kinase B, cytosolic	0.0166	0.4669	0.4538
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0285	0.0427
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.024	0.024
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.024	0.0182
Trypanosoma brucei	phosphoglycerate kinase	0.0166	0.4669	0.4512
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.103	0.1544
Giardia lamblia	Phosphoglycerate kinase	0.0166	0.4669	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0088
Leishmania major	dihydroorotate dehydrogenase	0.0338	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.0338	1	1
Brugia malayi	Phosphoglycerate kinase	0.0166	0.4669	0.4669
Mycobacterium ulcerans	phosphoglycerate kinase	0.0166	0.4669	0.4638
Leishmania major	hypothetical protein, conserved	0.0025	0.0285	0.0046
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0285	0.0228
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.0338	1	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0059	0.0029
Echinococcus multilocularis	phosphoglycerate kinase 1	0.0166	0.4669	0.4794
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0088
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0132	0.3614	0.3711
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0061	0.1412	0.116
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.1412	0.116
Onchocerca volvulus		0.0047	0.0981	0.9524
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.024	0.0182
Schistosoma mansoni	phosphoglycerate kinase	0.0166	0.4669	0.4669
Plasmodium falciparum	phosphoglycerate kinase	0.0166	0.4669	0.4638
Loa Loa (eye worm)	hypothetical protein	0.0023	0.024	0.036
Entamoeba histolytica	hypothetical protein	0.0035	0.0611	0.0838
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.6673	0.6851
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.024	0.024
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0088
Trypanosoma brucei	phosphoglycerate kinase, putative	0.0061	0.1412	0.116
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0553	0.0829
Mycobacterium tuberculosis	Probable phosphoglycerate kinase Pgk	0.0166	0.4669	0.4653
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.024	0.0182
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0132	0.3614	0.3711
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0611	0.0627
Mycobacterium ulcerans	hypothetical protein	0.0023	0.024	0.0182
Loa Loa (eye worm)	hypothetical protein	0.0166	0.4669	0.6997
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0088
Brugia malayi	hypothetical protein	0.0016	0.0015	0.0015
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0338	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0553	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0023	0.024	0.036
Loa Loa (eye worm)	hypothetical protein	0.023	0.6673	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3133	0.4695
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0166	0.4669	0.4512
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.1412	0.116
Toxoplasma gondii	phosphoglycerate kinase PGKI	0.0166	0.4669	0.4512
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0166	0.4669	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3133	0.4695
Loa Loa (eye worm)	hypothetical protein	0.0023	0.024	0.036
Chlamydia trachomatis	phosphoglycerate kinase	0.0166	0.4669	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.0338	1	1
Schistosoma mansoni	hypothetical protein	0.0047	0.0981	0.0981
Plasmodium vivax	phosphoglycerate kinase, putative	0.0166	0.4669	0.4638
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.0338	1	1
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.0338	1	1
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0338	1	1
Trypanosoma cruzi	3-phosphoglycerate kinase, glycosomal	0.0061	0.1412	0.116
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0981	0.0981
Brugia malayi	hypothetical protein	0.0025	0.0285	0.0285
Schistosoma mansoni	hypothetical protein	0.0033	0.0553	0.0553
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.0338	1	1
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0132	0.3614	0.7618
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0132	0.3614	0.3711
Brugia malayi	MH2 domain containing protein	0.0116	0.3133	0.3133
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.024	0.0182
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0132	0.3614	0.3427
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0059	0.0088
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0285	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0049	0.103	0.1544
Echinococcus multilocularis	tumor protein p63	0.0329	0.974	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.024	0.0211
Brugia malayi	hypothetical protein	0.023	0.6673	0.6673
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0285	0.0228
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0611	0.0627
Entamoeba histolytica	phosphoglycerate kinase, putative	0.0166	0.4669	1
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.6673	0.6851
Echinococcus granulosus	phosphoglycerate kinase 1	0.0166	0.4669	0.4794
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0338	1	1
Leishmania major	phosphoglycerate kinase C, glycosomal	0.0166	0.4669	0.4538
Plasmodium falciparum	dihydroorotate dehydrogenase	0.0338	1	1
Treponema pallidum	phosphoglycerate kinase	0.0166	0.4669	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.024	0.0182
Trichomonas vaginalis	phosphoglycerate kinase, putative	0.0166	0.4669	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0611	0.0611
Toxoplasma gondii	phosphoglycerate kinase PGKII	0.0166	0.4669	0.4512
Trypanosoma brucei	phosphoglycerate kinase	0.0061	0.1412	0.116
Brugia malayi	Zinc finger, C2H2 type family protein	0.0132	0.3614	0.3614
Entamoeba histolytica	hypothetical protein	0.0035	0.0611	0.0838
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0061	0.1412	0.116
Schistosoma mansoni	hypothetical protein	0.0035	0.0611	0.0611
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0132	0.3614	0.3711
Schistosoma mansoni	phosphoglycerate kinase	0.0166	0.4669	0.4669
Mycobacterium leprae	Probable phosphoglycerate kinase Pgk	0.0166	0.4669	0.4538
Entamoeba histolytica	hypothetical protein	0.0035	0.0611	0.0838
Trypanosoma brucei	phosphoglycerate kinase	0.0166	0.4669	0.4512
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.024	0.024
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.0338	1	1
Echinococcus granulosus	tumor protein p63	0.0329	0.974	1
Trypanosoma cruzi	phosphoglycerate kinase, putative	0.0166	0.4669	0.4512
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0061	0.1412	0.1201
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.024	0.0182
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.024	0.0182
Onchocerca volvulus		0.0048	0.1018	1
Brugia malayi	Phosphoglycerate kinase	0.0061	0.1412	0.1412
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.103	0.103
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1018	0.1526
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0981	0.0981
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.0338	1	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.0338	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 270 Zone units	Cytotoxicity against mouse L1210 cells at 10 ug/disk by corbett disk diffusion assay	ChEMBL.	2809606
Activity (functional)	= 290 Zone units	Cytotoxicity against mouse C38 cells at 10 ug/disk by corbett disk diffusion assay	ChEMBL.	2809606
IC50 (functional)	= 17 ng/ml	Cytotoxicity against human KB cells	ChEMBL.	2809606

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	2809606

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

Search by CAS
PubChem: 3086606

Bibliographic References

No literature references available for this target.

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Detailed information for compound 536853