TDR Targets

Basic information

Technical information

TDR Targets ID: 1735399
Name: (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methyl idene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1- yl]but-3-en-2-one
MW: 260.414 | Formula: C18H28O
H donors: 0 H acceptors: 1 LogP: 4.97 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChi: 1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1
InChiKey: GWLGWWOKIBLQJF-YGUYEABBSA-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

(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-decalin-1-yl]but-3-en-2-one
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylene-1-decalinyl]but-3-en-2-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein tyrosine phosphatase, non-receptor type 1	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Loa Loa (eye worm)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	protein tyrosine phosphatase	protein tyrosine phosphatase, non-receptor type 2	410 aa	335 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0132	0.272	0.272
Entamoeba histolytica	heat shock transcription factor, putative	0.0107	0.2114	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0474	0.0419
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0177	0.38	0.38
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0084	0.1564	0.4114
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0434	1	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0156	0.0409
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0156	0.0409
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0834	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Entamoeba histolytica	hypothetical protein	0.0039	0.0474	0.2026
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Entamoeba histolytica	hypothetical protein	0.0039	0.0474	0.2026
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0156	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0156	0.0409
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0177	0.38	0.3764
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2114	0.2114
Brugia malayi	hypothetical protein	0.0039	0.0474	0.0419
Trichomonas vaginalis	pten, drome, putative	0.0021	0.0057	0.5
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0166	0.3547	0.9334
Onchocerca volvulus		0.0026	0.0156	0.0368
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0834	0.0834
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0689	0.0635
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0156	0.0409
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Entamoeba histolytica	heat shock transcription factor, putative	0.0107	0.2114	1
Onchocerca volvulus	Huntingtin homolog	0.0132	0.272	1
Entamoeba histolytica	heat shock transcription factor, putative	0.0107	0.2114	1
Leishmania major	guanosine monophosphate reductase	0.0177	0.38	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0834	0.0781
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0156	0.0262
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0156	0.0099
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0156	0.0409
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Entamoeba histolytica	hypothetical protein	0.0039	0.0474	0.2026
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0073	0.1311	0.126
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0689	0.0689
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0093	0.1777	0.4449
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0177	0.38	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0177	0.38	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Trypanosoma cruzi	GMP reductase	0.0177	0.38	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0689	0.0635
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0156	0.0099
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0073	0.1311	0.126
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0156	0.0409
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0425	0.0369
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0177	0.38	0.3764
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0166	0.3547	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0425	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0132	0.272	0.272
Brugia malayi	HSF-type DNA-binding domain containing protein	0.0107	0.2114	0.2068
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0166	0.3547	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0434	1	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0156	0.0477
Brugia malayi	GMP reductase	0.0073	0.1311	0.126
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0156	0.0156
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0689	0.0635
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0689	0.0635
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0156	0.0409
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0177	0.38	0.5
Onchocerca volvulus	Heat shock factor protein 2 homolog	0.0107	0.2114	0.7723
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Brugia malayi	hypothetical protein	0.0132	0.272	0.2678
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0156	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0177	0.38	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0156	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0093	0.1777	0.4676
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0474	0.0419
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0156	0.0099
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0177	0.38	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0474	0.0419
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0434	1	1
Trypanosoma brucei	GMP reductase	0.0177	0.38	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0474	0.2026
Onchocerca volvulus	Huntingtin homolog	0.0132	0.272	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0434	1	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0177	0.38	0.3764
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0689	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0177	0.38	0.3764
Toxoplasma gondii	IMP dehydrogenas	0.0177	0.38	0.5
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.0084	0.1564	0.3863
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0834	0.0834
Trypanosoma cruzi	GMP reductase	0.0177	0.38	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0156	0.0477
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0689	0.0635
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0156	0.0262
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0156	0.0409
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0021	0.0057	0.0057
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0689	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0057	0.0057
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0689	0.0635
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Schistosoma mansoni	hypothetical protein	0.0039	0.0474	0.0419
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0177	0.38	1
Onchocerca volvulus	Putative GMP reductase	0.0073	0.1311	0.4707
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0156	0.0262
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0177	0.38	1
Giardia lamblia	Protein tyrosine phosphatase	0.0021	0.0057	0.5
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0177	0.38	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0156	0.0156
Loa Loa (eye worm)	GMP reductase	0.0073	0.1311	0.1311
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0021	0.0057	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0425	0.0425
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0177	0.38	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 9.3 uM	Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis	ChEMBL.	23387824
IC50 (binding)	= 14.7 uM	Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis	ChEMBL.	23387824
Inhibition (binding)		Inhibition of TCPTP (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate after 30 mins by HTS7000 bioassay reader analysis	ChEMBL.	23387824
Inhibition (binding)	= 88.8 %	Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenol production from pNPP substrate at 25 ug/ml after 30 mins by HTS7000 bioassay reader analysis	ChEMBL.	23387824

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: CHEMBL2332436

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1735399