TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 316.435 | Formula: C20H28O3
H donors: 0 H acceptors: 2 LogP: 4.84 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC([C@@H]1C2)(C)C
InChi: 1S/C20H28O3/c1-11(2)14-16(21)12-10-13-19(3,4)8-7-9-20(13,5)15(12)17(22)18(14)23-6/h11,13H,7-10H2,1-6H3/t13-,20-/m0/s1
InChiKey: AVTKDJHUFWOONG-RBZFPXEDSA-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
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0054	0.1049	0.071
Mycobacterium ulcerans	hypothetical protein	0.006	0.1272	1
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0054	0.1049	0.1049
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1216	0.948
Trypanosoma cruzi	DNA polymerase eta, putative	0.0045	0.069	0.0511
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0365	0.018
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0556	0.0556
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.08	0.08
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0365	0.018
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0141	0.4285	0.4068
Echinococcus granulosus	dna polymerase eta	0.0045	0.069	0.069
Trichomonas vaginalis	Clan U, family U48, CaaX prenyl peptidase 2-like	0.0293	1	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.08	0.08
Loa Loa (eye worm)	hypothetical protein	0.0048	0.08	0.0452
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.067	0.0316
Onchocerca volvulus		0.0103	0.2882	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1216	0.1047
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1216	0.1216
Brugia malayi	Trypsin family protein	0.0103	0.2882	0.2613
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0556	0.0198
Echinococcus granulosus	histone acetyltransferase MYST2	0.0054	0.1049	0.1049
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.067	0.067
Schistosoma mansoni	alpha-glucosidase	0.0141	0.4287	0.407
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0189	0.6085	0.6085
Leishmania major	DNA polymerase eta, putative	0.0045	0.069	0.0511
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1216	0.0883
Schistosoma mansoni	hypothetical protein	0.0291	0.9929	0.9926
Treponema pallidum	hypothetical protein	0.006	0.1272	0.5
Trypanosoma brucei	DNA polymerase eta, putative	0.0045	0.069	0.0337
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1216	0.1216
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.1234	0.0902
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.1234	0.0902
Echinococcus multilocularis	CAAX prenyl protease 2	0.0293	1	1
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.08	0.08
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0427	0.0064
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0556	0.0198
Onchocerca volvulus		0.0097	0.263	0.8785
Trypanosoma cruzi	peptidase with unknown catalytic mechanism (family U48)	0.0293	1	1
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.1234	0.1234
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0953	0.061
Schistosoma mansoni	alpha-glucosidase	0.0141	0.4287	0.407
Entamoeba histolytica	CAAX amino terminal protease family	0.006	0.1272	0.0941
Echinococcus granulosus	lysosomal alpha glucosidase	0.0163	0.5142	0.5142
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.5142	0.5142
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.1234	0.3288
Mycobacterium ulcerans	integral membrane protein	0.006	0.1272	1
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.08	0.0452
Onchocerca volvulus		0.0095	0.2553	0.842
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1216	0.0883
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0365	0.163
Schistosoma mansoni	hypothetical protein	0.017	0.5388	0.5213
Mycobacterium tuberculosis	Probable integral membrane protein	0.006	0.1272	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.067	0.0316
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.1234	0.1234
Plasmodium falciparum	protease, putative	0.006	0.1272	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0163	0.5142	0.4958
Giardia lamblia	Hypothetical protein	0.0293	1	1
Trypanosoma brucei	CAAX amino terminal protease, putative	0.0293	1	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0141	0.4285	0.4068
Schistosoma mansoni	DNA polymerase eta	0.0045	0.069	0.0337
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.067	0.067
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.08	0.0452
Echinococcus multilocularis	geminin	0.017	0.5388	0.5388
Plasmodium vivax	protease, putative	0.006	0.1272	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0163	0.5142	0.5142
Brugia malayi	ImpB/MucB/SamB family protein	0.0045	0.069	0.0337
Loa Loa (eye worm)	MBCTL1	0.0054	0.1049	0.071
Mycobacterium tuberculosis	Conserved hypothetical protein	0.006	0.1272	1
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.08	0.0452
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0556	0.3394
Brugia malayi	mbt repeat family protein	0.0048	0.08	0.0452
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.2882	0.2613
Entamoeba histolytica	CAAX amino terminal protease family	0.006	0.1272	0.0941
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0054	0.1049	0.1049
Toxoplasma gondii	hypothetical protein	0.006	0.1272	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0365	0.0365
Leishmania major	CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48)	0.0293	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.067	0.0316
Loa Loa (eye worm)	acetyltransferase	0.0141	0.4285	0.4068
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.067	0.067
Echinococcus granulosus	geminin	0.017	0.5388	0.5388
Toxoplasma gondii	CAAX amino terminal protease family protein	0.006	0.1272	1
Chlamydia trachomatis	hypothetical protein	0.006	0.1272	0.5
Echinococcus multilocularis	dna polymerase eta	0.0045	0.069	0.069
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0189	0.6085	0.6085
Loa Loa (eye worm)	hypothetical protein	0.0293	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.067	0.067
Toxoplasma gondii	hypothetical protein	0.006	0.1272	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0365	0.0365
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0141	0.4285	0.4285
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0556	0.3394
Schistosoma mansoni	hypothetical protein	0.017	0.5388	0.5213
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.1234	0.3288
Echinococcus granulosus	CAAX prenyl protease 2	0.0293	1	1
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0293	1	1
Mycobacterium ulcerans	hypothetical protein	0.006	0.1272	1
Entamoeba histolytica	CAAX prenyl protease family	0.0293	1	1
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1049	0.071
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.0365	0.018
Brugia malayi	mbt repeat family protein	0.0048	0.08	0.0452
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0137	0.4137	0.4137
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.1234	0.1066
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0054	0.1049	0.071
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.067	0.0316
Mycobacterium tuberculosis	Probable conserved integral membrane protein	0.006	0.1272	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0054	0.1049	0.1049
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0103	0.2882	0.2613
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0163	0.5142	0.4958
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.08	0.0452
Schistosoma mansoni	family U48 unassigned peptidase (U48 family)	0.0293	1	1
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.08	0.08
Trypanosoma cruzi	CAAX prenyl protease 2, putative	0.0293	1	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.069	0.0337
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2882	0.2613
Mycobacterium tuberculosis	Probable conserved integral membrane protein	0.006	0.1272	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2882	0.2613
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0059	0.1234	0.3288
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.067	0.0316

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 10 uM	Cytotoxicity against human KB cells	ChEMBL.	20102168

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20102168

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: CHEMBL1088628

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 1115641