TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.661 | Formula: C33H30NO4S+
H donors: 0 H acceptors: 0 LogP: 7.79 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1OCCCCSc1ccc3c(c1)cccc3)c[n+]1c(c2)c2cc3OCOc3cc2CC1
InChi: 1S/C33H30NO4S/c1-35-30-11-9-24-17-29-27-19-32-31(37-21-38-32)18-25(27)12-13-34(29)20-28(24)33(30)36-14-4-5-15-39-26-10-8-22-6-2-3-7-23(22)16-26/h2-3,6-11,16-20H,4-5,12-15,21H2,1H3/q+1
InChiKey: YQUIPEQWEOEKRO-UHFFFAOYSA-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
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0043	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0043	0.0664
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.009	0.0579	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0043	0.0098
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0043	0.0098
Onchocerca volvulus		0.0046	0.025	0.4271
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.0163	1
Trypanosoma brucei	unspecified product	0.0019	0.0043	1
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.008	0.0502	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.009	0.0579	0.0574
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0035	0.0163	0.2743
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0046	0.025	0.4271
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.0579	1
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0014	0.0005	0.1227
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0043	0.0038
Loa Loa (eye worm)	carboxylesterase	0.0534	0.3902	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0046	0.025	0.4929
Echinococcus multilocularis	neuroligin	0.009	0.0579	0.0574
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0043	0.0767
Schistosoma mansoni	acetylcholinesterase	0.009	0.0579	0.0574
Echinococcus granulosus	para nitrobenzyl esterase	0.009	0.0579	0.0574
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0043	0.0038
Brugia malayi	Carboxylesterase family protein	0.009	0.0579	0.1472
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.025	0.0629
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.025	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0149	0.2496
Echinococcus granulosus	dna polymerase eta	0.0019	0.0043	0.0038
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0043	0.1555
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.025	0.4929
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.025	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0502	0.1276
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0043	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.025	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0046	0.025	0.4271
Echinococcus granulosus	acetylcholinesterase	0.0534	0.3902	0.3898
Onchocerca volvulus		0.009	0.0579	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0043	0.0038
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.009	0.0579	0.0574
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.025	0.0629
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.0579	0.0574
Brugia malayi	Carboxylesterase family protein	0.0534	0.3902	1
Schistosoma mansoni	microtubule-associated protein tau	0.1348	1	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0163	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0043	0.0038
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0163	0.2743
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0043	0.0038
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0043	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0163	0.0404
Echinococcus multilocularis	acetylcholinesterase	0.0534	0.3902	0.3898
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.0579	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0163	0.0404
Brugia malayi	AMP-binding enzyme family protein	0.0046	0.025	0.0629
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0163	0.0404
Schistosoma mansoni	gliotactin	0.009	0.0579	0.0574
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0014	0.0005	0.1227
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0046	0.025	0.4271
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0043	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0046	0.025	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0237	0.0595
Echinococcus granulosus	BC026374 protein S09 family	0.009	0.0579	0.0574
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0043	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0163	0.0404
Leishmania major	DNA polymerase eta, putative	0.0019	0.0043	0.1555
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0237	0.0595
Loa Loa (eye worm)	carboxylesterase	0.009	0.0579	0.1472
Echinococcus granulosus	acetylcholinesterase	0.0534	0.3902	0.3898
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0534	0.3902	0.3898
Loa Loa (eye worm)	hypothetical protein	0.0046	0.025	0.0629
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.025	0.4271
Onchocerca volvulus		0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.025	0.0629
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0043	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0043	0.0664
Loa Loa (eye worm)	hypothetical protein	0.0534	0.3902	1
Loa Loa (eye worm)	carboxylesterase	0.009	0.0579	0.1472
Echinococcus granulosus	neuroligin	0.009	0.0579	0.0574
Echinococcus granulosus	carboxylesterase 5A	0.0534	0.3902	0.3898
Brugia malayi	Carboxylesterase family protein	0.009	0.0579	0.1472
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0043	0.0038
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0043	0.0664
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0043	0.0664
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0043	1
Onchocerca volvulus		0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Onchocerca volvulus		0.009	0.0579	1
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.0163	1
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.009	0.0579	0.0574
Loa Loa (eye worm)	acetylcholinesterase 1	0.0534	0.3902	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0043	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.009	0.0579	0.0574
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0043	0.1555
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0149	0.2496
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.025	0.4271
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Brugia malayi	hypothetical protein	0.009	0.0579	0.1472
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Toxoplasma gondii	propionate-CoA ligase	0.0014	0.0005	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0043	0.0038
Echinococcus multilocularis	microtubule associated protein 2	0.1348	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0149	0.2496
Brugia malayi	Carboxylesterase family protein	0.009	0.0579	0.1472
Echinococcus multilocularis	carboxylesterase 5A	0.0534	0.3902	0.3898
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0046	0.025	0.4271
Leishmania major	4-coumarate:coa ligase-like protein	0.0046	0.025	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0043	0.0098
Mycobacterium ulcerans	carboxylesterase, LipT	0.009	0.0579	1
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0014	0.0005	0.5
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0043	0.0664
Onchocerca volvulus		0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472
Brugia malayi	Carboxylesterase family protein	0.009	0.0579	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0534	0.3902	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0046	0.025	0.4271
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.009	0.0579	0.0574
Echinococcus multilocularis	acetylcholinesterase	0.0534	0.3902	0.3898
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0046	0.025	0.4929
Schistosoma mansoni	neuroligin 3 (S09 family)	0.009	0.0579	0.0574
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0014	0.0005	0.5
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0043	0.0038
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0163	0.0404
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0043	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.009	0.0579	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.025	0.0629
Mycobacterium ulcerans	acyl-CoA synthetase	0.0046	0.025	0.4271
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0033	0.0149	0.2496
Mycobacterium ulcerans	hypothetical protein	0.0046	0.025	0.4271
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0043	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.009	0.0579	0.0574
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0043	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0046	0.025	0.4271
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0043	0.0098
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0043	0.0664
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.008	0.0502	1
Brugia malayi	Carboxylesterase family protein	0.0534	0.3902	1
Loa Loa (eye worm)	hypothetical protein	0.009	0.0579	0.1472

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: CHEMBL1199569

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 1170445