TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 468.668 | Formula: C30H44O4
H donors: 0 H acceptors: 3 LogP: 6.12 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C[C@@H]2[C@@]3(C)CCC(=O)C([C@@H]3CC[C@]2([C@]2([C@@]31OC(=O)[C@]1([C@H]3CC(C)(C)CC1)CC2)C)C)(C)C
InChi: 1S/C30H44O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-20H,8-17H2,1-7H3/t18-,19+,20+,26-,27+,28-,29-,30+/m0/s1
InChiKey: ZUQSGJVHRCARRM-QYWMCLPDSA-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
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0638	0.0933	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.1922	0.2918	0.2189
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.1922	0.2918	0.2189
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.3767	0.5768	0.4025
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0145	0.0171	0.1765
Schistosoma mansoni	hypothetical protein	0.0039	0.0007	0.0079
Schistosoma mansoni	hypothetical protein	0.0052	0.0028	0.0299
Plasmodium falciparum	cysteine repeat modular protein 1	0.0052	0.0028	0.0299
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6504	1	1
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.6504	1	1
Chlamydia trachomatis	bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase	0.3767	0.5768	0.4025
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0145	0.0171	0.183
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Schistosoma mansoni	fatty-acid amide hydrolase	0.0231	0.0304	0.3265
Brugia malayi	Trypsin family protein	0.0039	0.0007	0.0042
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0638	0.0933	1
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0638	0.0933	0.0926
Brugia malayi	Trypsin-like protease protein 5	0.0039	0.0007	0.0042
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6504	1	1
Onchocerca volvulus		0.0039	0.0007	0.0079
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0638	0.0933	1
Plasmodium falciparum	plasmepsin II	0.0145	0.0171	0.183
Toxoplasma gondii	kringle domain-containing protein	0.0052	0.0028	0.0299
Loa Loa (eye worm)	FolC protein	0.0638	0.0933	0.5301
Onchocerca volvulus		0.0052	0.0028	0.0299
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	trypsin family protein	0.0039	0.0007	0.0042
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0231	0.0304	0.3211
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.6504	1	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0007	0.0079
Brugia malayi	FolC bifunctional protein	0.0638	0.0933	0.5301
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Loa Loa (eye worm)	hypothetical protein	0.1173	0.1759	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0638	0.0933	1
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.3767	0.5768	0.4025
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Plasmodium falciparum	plasmepsin I	0.0145	0.0171	0.183
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0231	0.0304	0.3211
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.1173	0.1759	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Onchocerca volvulus		0.0039	0.0007	0.0079
Schistosoma mansoni	cathepsin D (A01 family)	0.0145	0.0171	0.183
Toxoplasma gondii	aspartyl protease ASP1	0.0145	0.0171	0.183
Brugia malayi	Kringle domain containing protein	0.0052	0.0028	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Brugia malayi	Trypsin family protein	0.0039	0.0007	0.0042
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0638	0.0933	0.5225
Plasmodium vivax	plasmepsin IV, putative	0.0145	0.0171	0.183
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.3767	0.5768	0.5765
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0638	0.0933	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0145	0.0171	0.183
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1173	0.1759	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.0304	0.1731
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0145	0.0171	0.097
Plasmodium falciparum	plasmepsin IV	0.0145	0.0171	0.183
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0052	0.0028	0.0299
Echinococcus granulosus	tissue type plasminogen activator	0.0052	0.0028	0.0221
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.1922	0.2918	0.2912
Brugia malayi	Trypsin family protein	0.0039	0.0007	0.0042
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.3767	0.5768	0.5765
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Schistosoma mansoni	folylpolyglutamate synthase	0.0638	0.0933	1
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0638	0.0933	1
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1173	0.1759	1
Onchocerca volvulus		0.0039	0.0007	0.0079
Schistosoma mansoni	amidase	0.0231	0.0304	0.3265
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0028	0.0158
Plasmodium vivax	aspartyl proteinase, putative	0.0145	0.0171	0.183
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0039	0.0007	0.0042
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0231	0.0304	0.3211
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0599	0.0873	0.4964
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.6504	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0145	0.0171	0.1765
Leishmania major	C-8 sterol isomerase-like protein	0.1173	0.1759	1
Brugia malayi	amidase	0.0231	0.0304	0.1731
Brugia malayi	hypothetical protein	0.0039	0.0007	0.0042
Plasmodium falciparum	plasmepsin VI	0.0145	0.0171	0.183
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0638	0.0933	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.3767	0.5768	0.5333
Echinococcus multilocularis	tissue type plasminogen activator	0.0052	0.0028	0.0221
Brugia malayi	Protein kinase domain containing protein	0.0052	0.0028	0.0158
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0145	0.0171	0.097
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0231	0.0304	0.3211
Onchocerca volvulus		0.0039	0.0007	0.0079
Onchocerca volvulus		0.0039	0.0007	0.0079
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0638	0.0933	0.5225
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Schistosoma mansoni	cathepsin D (A01 family)	0.0145	0.0171	0.183
Leishmania major	folylpolyglutamate synthetase	0.0638	0.0933	0.5225
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.1922	0.2918	0.2912
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Onchocerca volvulus		0.0039	0.0007	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0007	0.0042
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0039	0.0007	0.0079
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0638	0.0933	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl tripeptide synthase	0.1922	0.2918	0.2189
Schistosoma mansoni	cercarial elastase (S01 family)	0.0039	0.0007	0.0079
Brugia malayi	Trypsin family protein	0.0039	0.0007	0.0042
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0039	0.0007	0.0079
Loa Loa (eye worm)	TK/ROR protein kinase	0.0052	0.0028	0.0158
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0638	0.0933	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 4.42 %	Inhibition of recombinant PTP1B expressed in Escherichia coli BL21 up to 5 ug/ml after 30 mins by spectrophotometry	ChEMBL.	20964318

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: CHEMBL1631526

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1464231