TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 799.932 | Formula: C42H49N5O9S
H donors: 3 H acceptors: 7 LogP: 5.72 Rotable bonds: 19
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)nc(cc2O[C@H]1CN([C@@H](C1)C(=O)NC1(CC1)C(=O)NS(=O)(=O)c1ccccc1)C(=O)C[C@H](C(C)C)NC(=O)OC(C)(C)C)c1ccccc1
InChi: 1S/C42H49N5O9S/c1-26(2)32(44-40(51)56-41(3,4)5)24-37(48)47-25-29(55-36-23-33(27-13-9-7-10-14-27)43-34-21-28(54-6)17-18-31(34)36)22-35(47)38(49)45-42(19-20-42)39(50)46-57(52,53)30-15-11-8-12-16-30/h7-18,21,23,26,29,32,35H,19-20,22,24-25H2,1-6H3,(H,44,51)(H,45,49)(H,46,50)/t29-,32-,35+/m1/s1
InChiKey: ILWVURGYDCRWML-TWZWNZKTSA-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 granulosus	Protein patched homolog 1	0.0049	0.0309	0.0117
Schistosoma mansoni	hypothetical protein	0.0047	0.029	0.0089
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0076	0.0942
Echinococcus granulosus	sterol regulatory element binding protein	0.0049	0.0309	0.0117
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0162	0.1551	0.1954
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0076	0.0942
Brugia malayi	CHE-14 protein	0.0049	0.0309	0.0338
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Brugia malayi	Amino acid permease family protein	0.0657	0.6987	1
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.0419	0.0279
Trichomonas vaginalis	amino acid permease, putative	0.0093	0.0803	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0113	0.1018	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0803	0.1149
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0419	0.2225
Trypanosoma brucei	protein kinase, putative	0.0059	0.0419	0.5
Brugia malayi	hypothetical protein	0.0093	0.0803	0.1052
Trichomonas vaginalis	lysine-specific permease, putative	0.0093	0.0803	1
Mycobacterium tuberculosis	Probable D-serine/alanine/glycine transporter protein CycA	0.0093	0.0803	1
Brugia malayi	hypothetical protein	0.0272	0.2758	0.3881
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.0419	0.0193
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0055	0.0385	0.0447
Onchocerca volvulus	Solute carrier family 12 member 9 homolog	0.0093	0.0803	1
Echinococcus multilocularis	expressed conserved protein	0.0106	0.0943	0.0729
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.0419	0.5
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0419	0.2225
Echinococcus multilocularis	survival motor neuron protein 1	0.0272	0.2758	0.2587
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0093	0.0803	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0049	0.0309	0.0081
Echinococcus multilocularis	solute carrier family 12	0.0657	0.6987	0.6916
Mycobacterium ulcerans	GabA permease GabP	0.0093	0.0803	1
Trichomonas vaginalis	cation chloride cotransporter, putative	0.0093	0.0803	1
Entamoeba histolytica	hypothetical protein	0.0041	0.023	0.1641
Echinococcus granulosus	Niemann Pick C1 protein	0.0113	0.1018	0.1166
Entamoeba histolytica	hypothetical protein	0.0041	0.023	0.1641
Brugia malayi	hypothetical protein	0.0093	0.0803	0.1052
Echinococcus multilocularis	Niemann Pick C1 protein	0.0162	0.1551	0.1351
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0076	0.0942
Schistosoma mansoni	hypothetical protein	0.0055	0.0385	0.0229
Brugia malayi	Hypothetical 112.3 kDa protein K02A2.3 in chromosome II	0.0657	0.6987	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Echinococcus multilocularis	protein dispatched 1	0.0055	0.0385	0.0158
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0113	0.1018	0.1363
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.0419	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0076	0.0108
Mycobacterium tuberculosis	Possible L-asparagine permease AnsP2 (L-asparagine transport protein)	0.0093	0.0803	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.023	0.1641
Onchocerca volvulus	Solute carrier family 12 member 8 homolog	0.0093	0.0803	1
Mycobacterium ulcerans	D-serine/D-alanine/glycine transporter, CycA	0.0093	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0076	0.0108
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.0419	0.06
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP2 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0093	0.0803	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0076	0.0942
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0419	0.2225
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0076	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0803	0.1149
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0076	0.0942
Mycobacterium tuberculosis	Probable GABA permease GabP (4-amino butyrate transport carrier) (GAMA-aminobutyrate permease)	0.0093	0.0803	1
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0113	0.1018	0.0806
Brugia malayi	MAP kinase sur-1	0.0059	0.0419	0.0497
Schistosoma mansoni	solute carrier family 12 electroneutral k-cl cotransporter	0.0657	0.6987	1
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0076	0.0942
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.0419	1
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Echinococcus granulosus	survival motor neuron protein 1	0.0272	0.2758	0.3741
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.0419	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Loa Loa (eye worm)	amino acid permease	0.0657	0.6987	1
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Echinococcus granulosus	solute carrier family 12	0.0657	0.6987	1
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Brugia malayi	solute carrier family 12 member 1	0.0093	0.0803	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0272	0.2758	0.3947
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0419	0.5
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.0419	0.5
Mycobacterium ulcerans	L-asparagine permease AnsP1	0.0093	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0429	0.0614
Trichomonas vaginalis	aromatic amino acid transporter, putative	0.0093	0.0803	1
Echinococcus multilocularis	cation chloride cotransporter	0.0093	0.0803	0.0586
Echinococcus granulosus	cation chloride cotransporter	0.0093	0.0803	0.0847
Loa Loa (eye worm)	solute carrier family 12 member 1	0.0093	0.0803	0.1149
Schistosoma mansoni	hypothetical protein	0.0047	0.029	0.0089
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Echinococcus multilocularis	protein patched	0.0049	0.0309	0.0081
Entamoeba histolytica	hypothetical protein	0.0041	0.023	0.1641
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0076	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1018	0.1457
Schistosoma mansoni	hypothetical protein	0.0047	0.029	0.0089
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0076	0.0942
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Schistosoma mansoni	patched 1	0.0049	0.0309	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.0419	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Plasmodium falciparum	acyl-CoA synthetase	0.002	0	0.5
Schistosoma mansoni	survival motor neuron protein	0.0055	0.0385	0.0229
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0803	0.1149
Onchocerca volvulus		0.0055	0.0385	0.4253
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0309	0.0443
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0076	0.0942
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0076	0.0942
Brugia malayi	Amino acid permease family protein	0.0093	0.0803	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0657	0.6987	1
Schistosoma mansoni	cation chloride cotransporter	0.0093	0.0803	0.0847
Brugia malayi	hypothetical protein	0.0041	0.023	0.0224
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0419	0.0279
Schistosoma mansoni	hypothetical protein	0.0047	0.029	0.0089
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.0419	0.0279
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0419	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.0419	1
Echinococcus granulosus	expressed conserved protein	0.0106	0.0943	0.1054
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0419	0.2225
Mycobacterium leprae	POSSIBLE L-ASPARAGINE PERMEASE ANSP1 (L-ASPARAGINE TRANSPORT PROTEIN)	0.0093	0.0803	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.0419	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0803	1
Schistosoma mansoni	solute carrier family 12 k-cl cotransporter	0.0093	0.0803	0.0847
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0115	0.1037	0.1194
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0	0.5
Trichomonas vaginalis	gaba permease, putative	0.0093	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.5961	0.8532
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0049	0.0309	0.0443

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: CHEMBL446915

Bibliographic References

No literature references available for this target.

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Detailed information for compound 949541