TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 695.869 | Formula: C36H49N5O7S
H donors: 2 H acceptors: 6 LogP: 4.04 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N(CCC/C=C/c1c3CN(C(=O)O2)Cc3ccc1)C(C)C)C(=O)NS(=O)(=O)C1CC1
InChi: 1S/C36H49N5O7S/c1-6-26-18-36(26,34(44)38-49(46,47)28-14-15-28)37-32(42)30-17-27-20-41(30)33(43)31(22(2)3)40(23(4)5)16-9-7-8-11-24-12-10-13-25-19-39(21-29(24)25)35(45)48-27/h6,8,10-13,22-23,26-28,30-31H,1,7,9,14-21H2,2-5H3,(H,37,42)(H,38,44)/b11-8+/t26-,27-,30+,31+,36-/m1/s1
InChiKey: WLGAGDNYCUDNNT-ARVYFVSESA-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0062	0.1255	0.5829
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0127	0.3195	0.486
Brugia malayi	RNA recognition motif domain containing protein	0.0127	0.3195	0.4765
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0898	0.4171
Loa Loa (eye worm)	transcription factor SMAD2	0.0119	0.2944	0.4479
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0044	0.0715	0.207
Schistosoma mansoni	transcription factor LCR-F1	0.0111	0.2709	0.8297
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0898	0.4171
Schistosoma mansoni	hypothetical protein	0.0033	0.0403	0.0221
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.1055	0.4901
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0092	0.2153	0.7853
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0883	0.1184
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0092	0.2153	1
Echinococcus granulosus	tar DNA binding protein	0.0127	0.3195	0.2955
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0092	0.2153	0.635
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0025	0.0157	0.0729
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0031	0.034	0.0342
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0403	0.0065
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0119	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3195	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0119	0.2944	0.4479
Schistosoma mansoni	hypothetical protein	0.0111	0.2709	0.8297
Loa Loa (eye worm)	hypothetical protein	0.0242	0.6573	1
Entamoeba histolytica	hypothetical protein	0.0111	0.2709	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0119	0.5
Schistosoma mansoni	hypothetical protein	0.0071	0.1538	0.4195
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0119	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0092	0.2153	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.1754	0.8147
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0403	0.0613
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0069	0.1454	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.2515	0.3712
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.034	0.1579
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3195	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0119	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.2153	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0896	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.1595	0.7408
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3195	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0403	0.0221
Echinococcus multilocularis	tumor protein p63	0.0358	1	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0119	0.5
Entamoeba histolytica	hypothetical protein	0.0111	0.2709	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0092	0.2153	1
Entamoeba histolytica	hypothetical protein	0.0111	0.2709	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Loa Loa (eye worm)	phosphatidylinositol 3	0.0092	0.2153	0.3275
Echinococcus multilocularis	survival motor neuron protein 1	0.0242	0.6573	0.6453
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0092	0.2153	0.1877
Echinococcus multilocularis	tar DNA binding protein	0.0127	0.3195	0.2955
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0403	0.0065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.1595	0.7408
Loa Loa (eye worm)	phosphatidylinositol 3	0.0031	0.034	0.0517
Schistosoma mansoni	hypothetical protein	0.0049	0.0883	0.1903
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0119	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0092	0.2153	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2515	0.3826
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0073	0.1597	0.7266
Echinococcus granulosus	survival motor neuron protein 1	0.0242	0.6573	0.6453
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0403	0.0439
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1538	0.2339
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0092	0.2153	0.1877
Brugia malayi	RNA binding protein	0.0127	0.3195	0.4765
Loa Loa (eye worm)	RNA binding protein	0.0127	0.3195	0.486
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.1595	0.7408
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0403	0.0065
Echinococcus granulosus	GPCR family 2	0.0033	0.0403	0.0065
Onchocerca volvulus		0.0052	0.0973	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0119	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0111	0.2709	0.2452
Onchocerca volvulus		0.0049	0.0883	0.8948
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0092	0.2153	0.7853
Trypanosoma cruzi	target of rapamycin kinase 3	0.0073	0.1597	0.6934
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0119	0.5
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0038	0.0558	0.1204
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0073	0.1597	0.6934
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.2515	0.3712
Schistosoma mansoni	hypothetical protein	0.0033	0.0403	0.0221
Brugia malayi	MH2 domain containing protein	0.0119	0.2944	0.4377
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0403	0.0613
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3195	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0119	0.0182
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.1196	0.5555
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0092	0.2153	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0119	0.0182
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.034	0.1579
Giardia lamblia	GTOR	0.0092	0.2153	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0111	0.2709	0.2452
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0119	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.2153	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Schistosoma mansoni	tar DNA-binding protein	0.0127	0.3195	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.1454	0.6753
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0973	0.148
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.034	0.1579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.1595	0.7408
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0403	0.0065
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.1055	0.4901
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0119	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.1538	0.2197
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0119	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0898	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.1039	0.4826
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0403	0.0439
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0073	0.1595	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.034	0.1579
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0403	0.0065
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0119	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.2153	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0898	0.4171
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0092	0.2153	0.315
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0031	0.034	0.1085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0896	0.4161
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0031	0.034	0.1085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.034	0.1579
Schistosoma mansoni	hypothetical protein	0.0033	0.0403	0.0221
Brugia malayi	hypothetical protein	0.0242	0.6573	1
Loa Loa (eye worm)	TAR-binding protein	0.0127	0.3195	0.486
Entamoeba histolytica	hypothetical protein	0.0111	0.2709	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.1055	0.4901
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0092	0.2153	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0055	0.1039	0.4826
Brugia malayi	TAR-binding protein	0.0127	0.3195	0.4765
Brugia malayi	hypothetical protein	0.0111	0.2709	0.4012
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0883	0.1903
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0973	0.2218
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0119	0.0182
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.2515	0.3826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.005	0.0896	0.4161

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: CHEMBL584634

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 1081470