TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.753 | Formula: C32H52O3
H donors: 1 H acceptors: 2 LogP: 8.39 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
InChi: 1S/C32H52O3/c1-9-35-25-13-14-29(6)23(28(25,4)5)12-15-31(8)24(29)11-10-21-22-20-27(2,3)16-18-32(22,26(33)34)19-17-30(21,31)7/h10,22-25H,9,11-20H2,1-8H3,(H,33,34)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1
InChiKey: JJBKRWWJHLKUEK-DFHVBEEKSA-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

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	expressed 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
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	Get druggable targets OG5_127571	All targets in OG5_127571
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Candida albicans	C terminus of potential Low molecular weight phosphoTyrosine Phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Candida albicans	3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	Get druggable targets OG5_127571	All targets in OG5_127571
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	Get druggable targets OG5_127571	All targets in OG5_127571
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Onchocerca volvulus		Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Echinococcus granulosus	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
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des)	acid phosphatase 1, soluble	112 aa	107 aa	24.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0354	0.0151
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0024	0.0073	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0143	0.1552	0.1281
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.2583	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0354	0.0045
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0709	0.058
Onchocerca volvulus		0.0226	0.2583	1
Schistosoma mansoni	hypothetical protein	0.0075	0.0709	0.058
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0439	0.0849
Schistosoma mansoni	microtubule-associated protein tau	0.07	0.8477	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0073	1
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0826	0.1619
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0354	0.0151
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0092	0.0346
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.007	0.0643	0.1462
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0709	0.0411
Loa Loa (eye worm)	hypothetical protein	0.0036	0.023	0.0432
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0156	0.1718	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.01	0.1019	0.1875
Entamoeba histolytica	hypothetical protein	0.0075	0.0709	0.2533
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0226	0.2583	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0092	0.0309
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0423	0.5034	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0226	0.2583	0.504
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0354	0.0054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0354	0.0151
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0354	0.053
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0092	1
Entamoeba histolytica	hypothetical protein	0.0075	0.0709	0.2533
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0439	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0043	0.031	0.0593
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.023	0.0278
Echinococcus multilocularis	expressed conserved protein	0.0094	0.0944	0.0654
Loa Loa (eye worm)	hypothetical protein	0.01	0.1019	0.2004
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0158
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0226	0.2583	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0158
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0092	0.0309
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0024	0.0073	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.2583	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0092	0.0078
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0092	0.0309
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0084	0.0826	0.0532
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0354	0.0045
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0013	0.0075
Echinococcus granulosus	Niemann Pick C1 protein	0.01	0.1019	0.0868
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0092	0.0309
Entamoeba histolytica	hypothetical protein	0.0075	0.0709	0.2533
Schistosoma mansoni	hypothetical protein	0.0041	0.0291	0.0074
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0092	0.0346
Loa Loa (eye worm)	hypothetical protein	0.0053	0.043	0.0831
Schistosoma mansoni	hypothetical protein	0.0041	0.0291	0.0074
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0709	0.0488
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0084	0.0826	0.1484
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0423	0.5034	0.5784
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0092	0.0078
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0092	0.0537
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0354	0.0054
Onchocerca volvulus		0.0084	0.0826	0.2945
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0024	0.0073	0.0423
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0386	0.0078
Schistosoma mansoni	patched 1	0.0043	0.031	0.0098
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0092	0.0537
Echinococcus granulosus	expressed conserved protein	0.0094	0.0944	0.0775
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0092	0.0309
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0084	0.0826	0.0723
Echinococcus granulosus	Niemann Pick C1 protein	0.0143	0.1552	0.152
Echinococcus multilocularis	microtubule associated protein 2	0.07	0.8477	0.8428
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0024	0.0073	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.0291	0.0074
Brugia malayi	hypothetical protein	0.0075	0.0709	0.1247
Echinococcus granulosus	microtubule associated protein 2	0.07	0.8477	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0439	0.0702
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0423	0.5034	0.5826
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0354	0.068
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0423	0.5034	0.4875
Brugia malayi	CHE-14 protein	0.0043	0.031	0.0441
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.2583	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.2583	1
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0024	0.0073	0.0233
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.007	0.0643	0.1462
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0024	0.0073	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.2583	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.01	0.1019	0.3769
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0092	0.0158
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0643	0.5
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.2583	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0423	0.5034	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.1038	0.098
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0024	0.0073	0.0233
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0092	1
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.007	0.0643	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0092	0.0346
Echinococcus granulosus	L aminoadipate semialdehyde	0.0084	0.0826	0.0631
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0024	0.0073	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0643	0.5
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0043	0.031	0.0593
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0439	0.0702
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0226	0.2583	0.5119
Schistosoma mansoni	hypothetical protein	0.0041	0.0291	0.0074
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0092	0.0309
Entamoeba histolytica	hypothetical protein	0.0075	0.0709	0.2533
Leishmania major	hypothetical protein, conserved	0.007	0.0643	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0092	0.0309
Echinococcus multilocularis	Niemann Pick C1 protein	0.01	0.1019	0.0731
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.2583	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.2583	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0092	0.0309
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0024	0.0073	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0092	0.0078

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 95 %	Inhibition of purified human GST-tagged PTP-1B assessed as reversibility of enzyme activity using p-nitrophenylphosphate as substrate at 10 times IC50 after 1 hr incubation followed by 250 fold dilution by spectrophotometry	ChEMBL.	25264584
IC50 (binding)	= 5.3 uM	Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry	ChEMBL.	25264584
IC50 (binding)	= 16.4 uM	Inhibition of human LMW-PTP IF1 using p-nitrophenylphosphate as substrate by spectrophotometry	ChEMBL.	25264584
IC50 (binding)	= 26 uM	Inhibition of TC-PTP (unknown origin) using p-nitrophenylphosphate as substrate by spectrophotometry	ChEMBL.	25264584
IC50 (binding)	= 47.4 uM	Inhibition of human LMW-PTP IF2 using p-nitrophenylphosphate as substrate by spectrophotometry	ChEMBL.	25264584
Inhibition (binding)	= 85 %	Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate at 50 uM by spectrophotometry	ChEMBL.	25264584
Ki (binding)	= 4.8 uM	Non-competitive inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by double-reciprocal plot method	ChEMBL.	25264584

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: CHEMBL3343064

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 935853