TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 288.381 | Formula: C18H24O3
H donors: 2 H acceptors: 3 LogP: 4.9 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCC#CC#CC#CCCCCCC(C(=O)O)O
InChi: 1S/C18H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-5,12-16H2,1H3,(H,20,21)
InChiKey: VKARRIOSXXOKPE-UHFFFAOYSA-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
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0028	0.1254
Echinococcus granulosus	peptidase Clp S14 family	0.0058	0.0055	0.018
Brugia malayi	pyruvate kinase, muscle isozyme	0.0036	0.0024	0.0024
Echinococcus multilocularis	pyruvate kinase	0.0136	0.0169	0.0554
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0035	0.0949
Chlamydia trachomatis	cytosol aminopeptidase	0.0104	0.0122	0.1819
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.6728	0.9762	1
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Brugia malayi	Protein kinase domain containing protein	0.6728	0.9762	0.9762
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0047	0.0047
Schistosoma mansoni	serine/threonine protein kinase	0.6728	0.9762	1
Onchocerca volvulus		0.0049	0.0042	0.0046
Onchocerca volvulus	Diphthamide biosynthesis protein 7 homolog	0.2106	0.3036	1
Toxoplasma gondii	pyruvate kinase PyKII	0.0089	0.01	0.4085
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0035	0.0046
Trypanosoma brucei	pyruvate kinase 1	0.0173	0.0222	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0047	0.0152
Trichomonas vaginalis	pyruvate kinase, putative	0.0173	0.0222	0.1263
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0022	0.0022
Echinococcus multilocularis	pyruvate kinase	0.0089	0.01	0.0325
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.01	0.4095
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0035	0.0949
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0028	0.0605
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0104	0.0122	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0173	0.0222	0.0222
Trypanosoma brucei	pyruvate kinase 1, putative	0.0173	0.0222	1
Brugia malayi	Aminopeptidase W07G4.4 in chromosome V	0.0021	0.0001	0.0001
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0052	0.0047	0.0152
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0104	0.0122	0.5503
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0035	0.0949
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0035	0.0112
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0028	0.0653
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0058	0.0055	0.09
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0104	0.0122	0.5503
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0089	0.01	0.0326
Loa Loa (eye worm)	pyruvate kinase	0.0173	0.0222	0.0227
Mycobacterium ulcerans	leucyl aminopeptidase	0.0104	0.0122	0.2864
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0028	0.0027
Echinococcus multilocularis	tumor protein p63	0.0333	0.0455	0.1497
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Giardia lamblia	Pyruvate kinase	0.0173	0.0222	1
Mycobacterium ulcerans	lipase LipD	0.0039	0.0028	0.0653
Mycobacterium ulcerans	glutaminase	0.0313	0.0427	1
Brugia malayi	pyruvate kinase	0.0036	0.0024	0.0024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0047	0.0152
Echinococcus multilocularis	geminin	0.0165	0.0211	0.069
Echinococcus granulosus	tumor protein p63	0.0333	0.0455	0.1497
Loa Loa (eye worm)	glutaminase 2	0.0313	0.0427	0.0437
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0089	0.01	0.2344
Loa Loa (eye worm)	pyruvate kinase-PB	0.012	0.0146	0.015
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0046	0.0046
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0058	0.0055	0.018
Loa Loa (eye worm)	pyruvate kinase	0.0173	0.0222	0.0227
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0052	0.0047	0.0047
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0146	0.0183	0.0599
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0089	0.01	0.4095
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0028	0.0605
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0089	0.01	0.2344
Echinococcus granulosus	pyruvate kinase	0.0173	0.0222	0.0728
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.015	0.0189	0.0192
Brugia malayi	Probable ClpP-like protease	0.0089	0.01	0.01
Toxoplasma gondii	pyruvate kinase PyK1	0.0173	0.0222	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0173	0.0222	0.6323
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Echinococcus granulosus	pyruvate kinase	0.0173	0.0222	0.0728
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0104	0.0122	0.3071
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0058	0.0055	0.1943
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0173	0.0222	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0757	0.1073	0.68
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0104	0.0122	0.5169
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Brugia malayi	beta-lactamase family protein	0.0039	0.0028	0.0028
Leishmania major	hypothetical protein, conserved	0.0039	0.0028	0.1254
Brugia malayi	Aminopeptidase ZK353.6 in chromosome III	0.0021	0.0001	0.0001
Plasmodium falciparum	pyruvate kinase	0.0173	0.0222	1
Brugia malayi	glutaminase DH11.1	0.0313	0.0427	0.0427
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0104	0.0122	0.5503
Schistosoma mansoni	glutaminase	0.0313	0.0427	0.0436
Schistosoma mansoni	hypothetical protein	0.0165	0.0211	0.0215
Schistosoma mansoni	peptidase Clp (S14 family)	0.0089	0.01	0.0101
Schistosoma mansoni	hypothetical protein	0.0165	0.0211	0.0215
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0028	0.0653
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0173	0.0222	1
Schistosoma mansoni	pyruvate kinase	0.0173	0.0222	0.0226
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.01	0.4095
Schistosoma mansoni	hypothetical protein	0.0035	0.0022	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0046	0.0047
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0052	0.0047	0.0048
Echinococcus granulosus	pyruvate kinase	0.0089	0.01	0.0325
Chlamydia trachomatis	pyruvate kinase	0.0173	0.0222	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0035	0.0046
Onchocerca volvulus	Glucosylceramidase homolog	0.0719	0.1017	0.3288
Trichomonas vaginalis	glutaminase, putative	0.0313	0.0427	0.2594
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0046	0.0047
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0173	0.0222	0.0222
Toxoplasma gondii	ABC1 family protein	0.0039	0.0028	0.0605
Loa Loa (eye worm)	hypothetical protein	0.2106	0.3036	0.311
Brugia malayi	beta-lactamase family protein	0.0039	0.0028	0.0028
Echinococcus granulosus	Cyclin dependent kinase 2 associated protein	0.2106	0.3036	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.01	0.0102
Schistosoma mansoni	deleted in oral cancer 1/cdk2-associated protein-like	0.2106	0.3036	0.3109
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0046	0.0046
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0028	0.0088
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0028	0.1254
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0173	0.0222	1
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0024	0.0024
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.1095	0.1565	0.1603
Loa Loa (eye worm)	aminopeptidase in chromosome III	0.0021	0.0001	0.0001
Brugia malayi	beta-lactamase	0.0039	0.0028	0.0028
Schistosoma mansoni	pyruvate kinase	0.0089	0.01	0.0101
Brugia malayi	acetyltransferase, GNAT family protein	0.015	0.0189	0.0189
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0089	0.01	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0042	0.0043
Plasmodium vivax	pyruvate kinase 2, putative	0.0089	0.01	0.4085
Echinococcus multilocularis	pyruvate kinase	0.0173	0.0222	0.0728
Trichomonas vaginalis	glucosylceramidase, putative	0.0757	0.1073	0.68
Schistosoma mansoni	pyruvate kinase	0.0173	0.0222	0.0226
Loa Loa (eye worm)	cytochrome P450 family protein	0.005	0.0044	0.0045
Trypanosoma brucei	aminopeptidase, putative	0.0021	0.0001	0.0046
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0104	0.0122	0.5169
Loa Loa (eye worm)	acetyltransferase	0.015	0.0189	0.0193
Onchocerca volvulus	Pyruvate kinase homolog	0.0173	0.0222	0.0646
Leishmania major	pyruvate kinase	0.0173	0.0222	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0001	0.0046
Loa Loa (eye worm)	glutaminase	0.0313	0.0427	0.0437
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.003	0.0691
Loa Loa (eye worm)	aminopeptidase in chromosome V	0.0021	0.0001	0.0001
Echinococcus multilocularis	pyruvate kinase	0.0089	0.01	0.0325
Onchocerca volvulus	Pyruvate kinase homolog	0.0173	0.0222	0.0646
Echinococcus multilocularis	Cyclin dependent kinase 2 associated protein	0.2106	0.3036	1
Plasmodium falciparum	pyruvate kinase 2	0.0089	0.01	0.4085
Entamoeba histolytica	pyruvate kinase, putative	0.012	0.0146	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0028	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0028	0.0029
Mycobacterium ulcerans	pyruvate kinase	0.0173	0.0222	0.5205
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0058	0.0055	0.09
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0028	0.0605
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0028	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0022	0.0023
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0104	0.0122	0.5169
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0104	0.0122	0.5169
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0021	0.0001	0.0001
Brugia malayi	cytosol aminopeptidase	0.0021	0.0001	0.0001
Echinococcus granulosus	geminin	0.0165	0.0211	0.069
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0089	0.01	0.4095
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0028	0.1254
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0028	0.0028
Brugia malayi	Cytochrome P450 family protein	0.005	0.0044	0.0044
Echinococcus granulosus	pyruvate kinase	0.0089	0.01	0.0325
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0047	0.0047
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0089	0.01	0.4095
Loa Loa (eye worm)	hypothetical protein	0.012	0.0146	0.015
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0052	0.0047	0.0047
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.015	0.0189	0.0619
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0104	0.0122	0.5503
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0052	0.0047	0.0047
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Echinococcus granulosus	pyruvate kinase	0.0089	0.01	0.0325
Trichomonas vaginalis	pyruvate kinase, putative	0.0173	0.0222	0.1263
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0028	0.0088
Leishmania major	pyruvate kinase	0.0173	0.0222	1
Echinococcus multilocularis	pyruvate kinase	0.0089	0.01	0.0325
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0028	0.0653
Trichomonas vaginalis	glucosylceramidase, putative	0.0719	0.1017	0.6434
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.1095	0.1565	0.1565
Onchocerca volvulus	Pyruvate kinase homolog	0.0173	0.0222	0.0646
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0052	0.0047	0.0152
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0028	0.0653
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.0335	1
Plasmodium vivax	pyruvate kinase, putative	0.0173	0.0222	1
Trichomonas vaginalis	glucosylceramidase, putative	0.1095	0.1565	1
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0042	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Echinococcus granulosus	leucine aminopeptidase protein	0.0104	0.0122	0.0399
Echinococcus multilocularis	leucine aminopeptidase protein	0.0104	0.0122	0.0399
Loa Loa (eye worm)	pyruvate kinase	0.0173	0.0222	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0028	0.0029
Giardia lamblia	Pyruvate kinase	0.0089	0.01	0.3646
Echinococcus multilocularis	pyruvate kinase	0.0173	0.0222	0.0728
Loa Loa (eye worm)	hypothetical protein	0.0173	0.0222	0.0227
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0089	0.01	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antifungal activity against Candida albicans	ChEMBL.	20591665
Inhibition (functional)	> 75 %	Antibacterial activity against Escherichia coli ATCC 25922	ChEMBL.	20591665

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: CHEMBL1210916

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 1174256