TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 735.851 | Formula: C39H41N7O6S
H donors: 5 H acceptors: 4 LogP: 5.29 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(/C=C/2\S/C(=N\c3ccccc3)/N(C2=O)[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)Cc2ccc(cc2)c2ccccc2)cc(c1O)OC
InChi: 1S/C39H41N7O6S/c1-51-31-21-25(22-32(52-2)34(31)47)23-33-37(50)46(39(53-33)44-28-12-7-4-8-13-28)30(36(49)45-29(35(40)48)14-9-19-43-38(41)42)20-24-15-17-27(18-16-24)26-10-5-3-6-11-26/h3-8,10-13,15-18,21-23,29-30,47H,9,14,19-20H2,1-2H3,(H2,40,48)(H,45,49)(H4,41,42,43)/b33-23-,44-39-/t29-,30-/m0/s1
InChiKey: JASPPJHXVQHHHP-MLPKEHBPSA-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
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0011	0.001
Brugia malayi	Protein kinase domain containing protein	0.1246	0.2046	0.3157
Schistosoma mansoni	hypothetical protein	0.0047	0.0051	0.0064
Loa Loa (eye worm)	TK/FAK protein kinase	0.0022	0.001	0.0013
Echinococcus multilocularis	protein patched	0.0087	0.0118	0.0169
Echinococcus multilocularis	Niemann Pick C1 protein	0.0204	0.0312	0.0469
Echinococcus multilocularis		0.1207	0.1981	0.3056
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0014	1
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Echinococcus multilocularis	expressed conserved protein	0.0192	0.0292	0.0437
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.6026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.0136	0.0196
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0022	0.001	0.0008
Brugia malayi	Niemann-Pick C1 protein precursor	0.0204	0.0312	0.0469
Entamoeba histolytica	fatty acid elongase, putative	0.0783	0.1275	1
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.6026	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0087	0.0118	0.0169
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.0136	0.0196
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0011	0.001
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0138	0.0202	1
Schistosoma mansoni	hypothetical protein	0.0084	0.0113	0.0161
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TKL/MLK/TAK1 protein kinase	0.0022	0.001	0.0013
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0014	0.0012
Schistosoma mansoni	tyrosine kinase	0.2072	0.3421	0.529
Echinococcus multilocularis	insulin receptor	0.1246	0.2046	0.3157
Brugia malayi	Furin-like cysteine rich region family protein	0.3898	0.646	1
Giardia lamblia	Kinase, NEK	0.0022	0.001	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0011	0.0082
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0011	0.5
Plasmodium falciparum	protein kinase, putative	0.0022	0.001	0.0008
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0016	0.001
Schistosoma mansoni	tyrosine kinase	0.1246	0.2046	0.3157
Schistosoma mansoni	hypothetical protein	0.0084	0.0113	0.0161
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0022	0.001	0.0008
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0011	0.0011
Plasmodium vivax	protein kinase, putative	0.0022	0.001	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0011	0.0015
Loa Loa (eye worm)	TK/EGFR protein kinase	0.3898	0.646	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0138	0.0202	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0107	0.0151	0.0232
Entamoeba histolytica	fatty acid elongase, putative	0.0783	0.1275	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0138	0.0202	0.0201
Loa Loa (eye worm)	SRC-1	0.0022	0.001	0.0013
Echinococcus granulosus	sterol regulatory element binding protein	0.0087	0.0118	0.0169
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.2483	0.4105	0.635
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.1246	0.2046	0.3157
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0022	0.001	0.0013
Onchocerca volvulus		0.0047	0.0051	1
Giardia lamblia	Protein 21.1	0.0022	0.001	0.5
Entamoeba histolytica	fatty acid elongase, putative	0.0783	0.1275	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0022	0.001	0.0013
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.6026	1	1
Loa Loa (eye worm)	serine/threonine protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/RYK protein kinase	0.0022	0.001	0.0013
Echinococcus granulosus	Niemann Pick C1 protein	0.0291	0.0458	0.0695
Brugia malayi	hypothetical protein	0.023	0.0355	0.0536
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0014	1
Loa Loa (eye worm)	hypothetical protein	0.0204	0.0312	0.0481
Plasmodium falciparum	tyrosine kinase-like protein	0.0022	0.001	0.0008
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0138	0.0202	0.0201
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Brugia malayi	hypothetical protein	0.0025	0.0014	0.0007
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.6026	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0136	0.0196
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.6026	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.3898	0.646	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0014	0.0225
Giardia lamblia	Kinase	0.0022	0.001	0.5
Onchocerca volvulus		0.0023	0.0011	0.0381
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0011	0.001
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Schistosoma mansoni	tyrosine kinase	0.2095	0.3458	0.5347
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0136	0.0196
Entamoeba histolytica	hypothetical protein	0.0035	0.0032	0.0173
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Leishmania major	hypothetical protein, conserved	0.0025	0.0014	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0011	0.0015
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/ABL protein kinase	0.0022	0.001	0.0013
Echinococcus granulosus	Protein patched homolog 1	0.0087	0.0118	0.0169
Loa Loa (eye worm)	TK/KIN6 protein kinase	0.0022	0.001	0.0013
Echinococcus granulosus	Niemann Pick C1 protein	0.0204	0.0312	0.0469
Echinococcus multilocularis	survival motor neuron protein 1	0.023	0.0355	0.0536
Schistosoma mansoni	patched 1	0.0087	0.0118	0.0169
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0051	0.0064
Schistosoma mansoni	hypothetical protein	0.0035	0.0032	0.0034
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.6026	1	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.0136	0.0196
Entamoeba histolytica	hypothetical protein	0.0035	0.0032	0.0173
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0032	0.0034
Trichomonas vaginalis	conserved hypothetical protein	0.0087	0.0118	1
Echinococcus granulosus	insulin receptor	0.1246	0.2046	0.3157
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0032	0.0034
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0011	0.0012
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	tyrosine kinase	0.1246	0.2046	0.3157
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0016	0.0022
Loa Loa (eye worm)	TK/EPH protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	tyrosine kinase	0.2095	0.3458	0.5347
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TKL/MLK/HH498 protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	hypothetical protein	0.0084	0.0113	0.0161
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0014	0.0012
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.0136	0.0196
Echinococcus multilocularis	epidermal growth factor receptor	0.2095	0.3458	0.5347
Entamoeba histolytica	fatty acid elongase, putative	0.0783	0.1275	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0207	0.0317	0.0477
Brugia malayi	CHE-14 protein	0.0087	0.0118	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Schistosoma mansoni	aldehyde dehydrogenase	0.0138	0.0202	0.0298
Echinococcus granulosus	expressed conserved protein	0.0192	0.0292	0.0437
Schistosoma mansoni	tyrosine kinase	0.2072	0.3421	0.529
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0002	0.0002
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0011	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0032	0.0034
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0138	0.0202	0.0298
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0051	0.0064
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Entamoeba histolytica	fatty acid elongase, putative	0.0783	0.1275	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0011	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0011	0.0002
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0138	0.0202	0.0202
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/ALK protein kinase	0.0022	0.001	0.0013
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0014	0.0012
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0011	0.001
Entamoeba histolytica	hypothetical protein	0.0035	0.0032	0.0173
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0014	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0011	0.001
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TKL/MLK/ILK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	protein kinase domain-containing protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/Met protein kinase	0.0022	0.001	0.0013
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0011	0.001
Entamoeba histolytica	hypothetical protein	0.0035	0.0032	0.0173
Schistosoma mansoni	tyrosine kinase	0.3898	0.646	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0014	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0118	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/ACK protein kinase	0.0022	0.001	0.0013
Brugia malayi	hypothetical protein	0.0035	0.0032	0.0034
Echinococcus granulosus	epidermal growth factor receptor	0.3898	0.646	1
Loa Loa (eye worm)	TK/DDR protein kinase	0.0022	0.001	0.0013
Echinococcus granulosus	epidermal growth factor receptor	0.2095	0.3458	0.5347
Schistosoma mansoni	aldehyde dehydrogenase	0.0138	0.0202	0.0298
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0011	0.0011
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.6026	1	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0022	0.001	0.0013
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0011	0.001
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0011	0.5
Plasmodium falciparum	protein kinase, putative	0.0022	0.001	0.0008
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0087	0.0118	0.0181
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.0136	0.0196
Echinococcus granulosus	survival motor neuron protein 1	0.023	0.0355	0.0536
Schistosoma mansoni	tyrosine kinase	0.2072	0.3421	0.529
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0011	0.0012
Loa Loa (eye worm)	hypothetical protein	0.023	0.0355	0.0548
Loa Loa (eye worm)	TK/INSR protein kinase	0.1246	0.2046	0.3165
Schistosoma mansoni	hypothetical protein	0.0084	0.0113	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0022	0.001	0.0013
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0022	0.001	0.0013
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0011	0.0082
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0011	0.0012
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0204	0.0312	0.239
Plasmodium falciparum	protein kinase, putative	0.0022	0.001	0.0008
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0011	0.0002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.0136	0.0208
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0011	0.0002
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.2095	0.3458	0.5347
Loa Loa (eye worm)	TK protein kinase	0.0022	0.001	0.0013
Echinococcus multilocularis	Niemann Pick C1 protein	0.0291	0.0458	0.0695
Loa Loa (eye worm)	TK/ROR protein kinase	0.0022	0.001	0.0013
Loa Loa (eye worm)	TK/FER protein kinase	0.0022	0.001	0.0013
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0138	0.0202	0.0201
Giardia lamblia	Kinase, NEK	0.0022	0.001	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.1246	0.2046	0.3157
Loa Loa (eye worm)	TKL/RAF/KSR protein kinase	0.0022	0.001	0.0013
Echinococcus multilocularis	protein dispatched 1	0.01	0.0139	0.0201
Plasmodium falciparum	tyrosine kinase-like protein	0.0022	0.001	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0011	0.0015
Loa Loa (eye worm)	TK/CSK protein kinase	0.0022	0.001	0.0013
Toxoplasma gondii	aldehyde dehydrogenase	0.0138	0.0202	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.0136	0.0196

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: CHEMBL499161

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 1003592