TDR Targets

Basic information

Technical information

TDR Targets ID: 938217
Name: (NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorop henyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-di methylpropylidene]hydroxylamine
MW: 471.098 | Formula: C27H35ClN2OS
H donors: 1 H acceptors: 1 LogP: 7.76 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C/C(Cc1c(SC(C)(C)C)c2c(n1Cc1ccc(cc1)Cl)ccc(c2)C(C)C)(C)C
InChi: 1S/C27H35ClN2OS/c1-18(2)20-10-13-23-22(14-20)25(32-26(3,4)5)24(15-27(6,7)17-29-31)30(23)16-19-8-11-21(28)12-9-19/h8-14,17-18,31H,15-16H2,1-7H3/b29-17+
InChiKey: ZDQYPEKXSXAFLC-STBIYBPSSA-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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-isopropyl-indol-2-yl]-2,2-dimethyl-propanal oxime
3-[3-(tert-butylthio)-1-[(4-chlorophenyl)methyl]-5-isopropyl-2-indolyl]-2,2-dimethylpropanal oxime
3-[3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-indol-2-yl]-2,2-dimethyl-propionaldoxime
(NE)-N-[3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-yl-indol-2-yl]-2,2-dimethyl-propylidene]hydroxylamine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	arachidonate 5-lipoxygenase		No references
Homo sapiens	arachidonate 5-lipoxygenase-activating protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482

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
Leishmania major	alpha tubulin	0.0017	0	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0294	0.0294
Onchocerca volvulus		0.0113	0.4309	0.4137
Brugia malayi	photoreceptor-specific nuclear receptor	0.0241	1	1
Brugia malayi	hypothetical protein	0.0127	0.4919	0.4919
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0241	1	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0113	0.4309	0.4309
Echinococcus multilocularis	FTZ F1 alpha	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0294	0.0294
Leishmania major	alpha tubulin	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0241	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0241	1	1
Schistosoma mansoni	rab6-interacting	0.0024	0.0294	0.0294
Echinococcus granulosus	microsomal glutathione S transferase 3	0.0135	0.528	0.528
Schistosoma mansoni	nuclear receptor nhr-48	0.0113	0.4309	0.4309
Brugia malayi	Doublecortin family protein	0.0024	0.0294	0.0294
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0113	0.4309	0.4137
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0241	1	1
Leishmania major	alpha tubulin	0.0017	0	0.5
Leishmania major	alpha tubulin	0.0017	0	0.5
Schistosoma mansoni	loxhd1	0.0024	0.0294	0.0294
Leishmania major	alpha tubulin	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0241	1	1
Schistosoma mansoni	membrane associated proteins in eicosanoid and glutathione metabolism family member	0.0135	0.528	0.528
Echinococcus multilocularis	ecdysone induced protein 78C	0.0241	1	1
Schistosoma mansoni	nuclear receptor	0.0113	0.4309	0.4309
Plasmodium vivax	multidomain scavenger receptor, putative	0.0024	0.0294	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0017	0	0.5
Echinococcus multilocularis	microsomal glutathione S transferase 3	0.0135	0.528	0.528
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0127	0.4919	0.4919
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	steroid hormone receptor	0.0241	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0241	1	1
Loa Loa (eye worm)	DR-78	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear hormone receptor	0.0113	0.4309	0.4309
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0241	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0241	1	1
Brugia malayi	hypothetical protein	0.0024	0.0294	0.0294
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0113	0.4309	0.4309
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0241	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0241	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0241	1	1
Schistosoma mansoni	hypothetical protein	0.0024	0.0294	0.0294
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0241	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0113	0.4309	0.4309
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0113	0.4309	0.4137
Brugia malayi	Steroid receptor seven-up type 2	0.0241	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0017	0	0.5
Leishmania major	alpha tubulin	0.0017	0	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0241	1	1
Schistosoma mansoni	lipoxygenase	0.01	0.3687	0.3687
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.4919	0.4919
Giardia lamblia	Alpha-tubulin	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Trypanosoma brucei	alpha tubulin	0.0017	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.4919	0.4919
Brugia malayi	ecdysone receptor	0.0113	0.4309	0.4309
Echinococcus multilocularis	nuclear receptor nhr 48	0.0113	0.4309	0.4309
Brugia malayi	nuclear receptor NHR-88	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0241	1	1
Brugia malayi	hypothetical protein	0.0113	0.4309	0.4309
Schistosoma mansoni	rab6-interacting	0.0024	0.0294	0.0294
Trypanosoma brucei	alpha tubulin	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0113	0.4309	0.4309
Trypanosoma brucei	alpha tubulin	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Echinococcus granulosus	nuclear receptor nhr 48	0.0113	0.4309	0.4309
Schistosoma mansoni	zinc finger protein	0.0113	0.4309	0.4309
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0113	0.4309	0.4309
Leishmania major	alpha tubulin	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0241	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Brugia malayi	steroid hormone receptor	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0241	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0127	0.4919	0.4919
Loa Loa (eye worm)	hypothetical protein	0.0127	0.4919	0.4919
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0241	1	1
Echinococcus granulosus	RUN	0.0024	0.0294	0.0294
Brugia malayi	nuclear hormone receptor	0.0113	0.4309	0.4309
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Brugia malayi	nuclear receptor NHR-67	0.0113	0.4309	0.4309
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0241	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0113	0.4309	0.4309
Entamoeba histolytica	tubulin alpha-1 chain	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0241	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0241	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0127	0.4919	0.4919
Schistosoma mansoni	nuclear hormone receptor	0.0113	0.4309	0.4309
Schistosoma mansoni	nuclear receptor	0.0113	0.4309	0.4309
Brugia malayi	Nuclear hormone receptor-like 1	0.0127	0.4919	0.4919
Echinococcus multilocularis	Polycystic kidney disease protein	0.0024	0.0294	0.0294
Onchocerca volvulus	Protein ultraspiracle homolog	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.4919	0.4919
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0113	0.4309	0.4309
Brugia malayi	Nuclear hormone receptor E75	0.0113	0.4309	0.4309
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0241	1	1
Leishmania major	alpha tubulin	0.0017	0	0.5
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0113	0.4309	0.4309
Leishmania major	alpha tubulin	0.0017	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.0241	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0241	1	1
Brugia malayi	nuclear hormone receptor	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0113	0.4309	0.4309
Brugia malayi	Nuclear hormone receptor E75	0.0113	0.4309	0.4309
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0241	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0241	1	1
Plasmodium falciparum	LCCL domain-containing protein	0.0024	0.0294	1
Schistosoma mansoni	microsomal glutathione s-transferase	0.0135	0.528	0.528
Toxoplasma gondii	MAPEG family protein	0.0135	0.528	1
Leishmania major	alpha tubulin	0.0017	0	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0241	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Brugia malayi	hypothetical protein	0.0024	0.0294	0.0294
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0024	0.0294	0.0294
Schistosoma mansoni	thyroid hormone receptor	0.0241	1	1
Leishmania major	alpha tubulin	0.0017	0	0.5
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0142	0.5607	0.5607
Trypanosoma brucei	alpha tubulin	0.0017	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0241	1	1
Schistosoma mansoni	lipoxygenase	0.0142	0.5607	0.5607
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0113	0.4309	0.4309
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0241	1	1
Echinococcus granulosus	Polycystic kidney disease protein	0.0024	0.0294	0.0294
Brugia malayi	tailless protein	0.0113	0.4309	0.4309
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Echinococcus granulosus	ecdysone induced protein 78C	0.0241	1	1
Brugia malayi	nuclear receptor RXR	0.0113	0.4309	0.4309
Trichomonas vaginalis	tubulin beta chain, putative	0.0017	0	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0241	1	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0113	0.4309	0.4309
Onchocerca volvulus	Bile acid receptor homolog	0.0241	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0241	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0241	1	1
Onchocerca volvulus		0.0241	1	1
Echinococcus multilocularis	RUN	0.0024	0.0294	0.0294
Giardia lamblia	Alpha-tubulin	0.0017	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0241	1	1
Onchocerca volvulus		0.0113	0.4309	0.4137
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0127	0.4919	0.4919
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0113	0.4309	0.4309
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0294	0.0294
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0127	0.4919	0.4919
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0241	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0017	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0113	0.4309	0.4309
Brugia malayi	conserved hypotetical protein	0.0113	0.4309	0.4309
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0294	0.0294
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0113	0.4309	0.4309
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0142	0.5607	0.5607
Schistosoma mansoni	polycystin 1-related	0.0024	0.0294	0.0294
Schistosoma mansoni	RAR-like nuclear receptor	0.0241	1	1
Brugia malayi	hypothetical protein	0.0113	0.4309	0.4309
Brugia malayi	hypothetical protein	0.0127	0.4919	0.4919
Schistosoma mansoni	coup transcription factor	0.0241	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0241	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0241	1	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0241	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0241	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0113	0.4309	0.4309
Echinococcus granulosus	lipoxygenase domain containing protein	0.0024	0.0294	0.0294
Brugia malayi	nuclear receptor RXR	0.0127	0.4919	0.4919
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0113	0.4309	0.4309
Brugia malayi	Nuclear hormone receptor-like 1	0.0127	0.4919	0.4919
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0241	1	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0113	0.4309	0.4309
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0113	0.4309	0.4309
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4309	0.4309
Leishmania major	alpha tubulin	0.0017	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0241	1	1
Loa Loa (eye worm)	doublecortin family protein	0.0024	0.0294	0.0294
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0241	1	1
Brugia malayi	orphan nuclear receptor NR2E1	0.0113	0.4309	0.4309
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0127	0.4919	0.4919

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	uM	Compound was tested for inhibition of 5-lipoxygenase activity in a broken cell supernatant rat basophilic leukemia cells; No data	ChEMBL.	No reference
IC50 (functional)	= 0.27 uM	Inhibition of calcium ionophore (A23187) stimulated LTB4 formation in human neutrophils	ChEMBL.	No reference
IC50 (functional)	= 2.2 uM	Human whole blood was stimulated with calcium ionophore (A23187) and LTB 4 measured by enzyme immunoassay	ChEMBL.	No reference

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: CHEMBL3349449

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 938217