TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.47 | Formula: C22H30O6
H donors: 0 H acceptors: 3 LogP: 3.67 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=C(/C=C(\C(=O)OC)/C(C)C)[C@H]2OC(=O)[C@]31CCCC([C@@H]3C2)(C)C
InChi: 1S/C22H30O6/c1-12(2)13(18(23)26-5)10-14-15-11-16-21(3,4)8-7-9-22(16,20(25)28-15)17(14)19(24)27-6/h10,12,15-16H,7-9,11H2,1-6H3/b13-10-/t15-,16-,22+/m0/s1
InChiKey: XAZVRXOFQQFDSA-KIBPSTJISA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1202	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0836	0.0686
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0007	0.0179	0.0546
Onchocerca volvulus		0.0025	0.1202	1
Schistosoma mansoni	ferritin	0.0008	0.0241	0.0063
Echinococcus granulosus	mitogen activated protein kinase 3	0.017	0.9747	0.9742
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0179	0.0184
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0007	0.0179	0.0546
Echinococcus granulosus	expressed protein	0.0008	0.0241	0.0063
Loa Loa (eye worm)	acetyltransferase	0.0149	0.8518	0.8716
Echinococcus granulosus	ferritin	0.0008	0.0241	0.0063
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2547	0.2411
Echinococcus multilocularis	mitogen activated protein kinase 3	0.017	0.9747	0.9742
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.1202	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2547	0.2411
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1202	1
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0007	0.0179	0.0546
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0179	0.0546
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0836	0.3051
Schistosoma mansoni	ferritin	0.0008	0.0241	0.0063
Mycobacterium tuberculosis	Probable bacterioferritin BfrA	0.0008	0.0241	0.1118
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0007	0.0179	0.0546
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0145	0.8272	0.8241
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.0008	0.0241	0.0604
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.2331	0.2392
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.2547	0.2411
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0836	0.5
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0007	0.0179	0.0546
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.017	0.9747	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.2331	0.2249
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.017	0.9747	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0149	0.8518	0.8491
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0777	0.6071
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0007	0.0179	0.0546
Schistosoma mansoni	apoferritin-2	0.0008	0.0241	0.0063
Schistosoma mansoni	ferritin	0.0008	0.0241	0.0063
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.2547	0.2475
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.1202	0.5277
Echinococcus granulosus	muscleblind protein	0.0154	0.8786	0.8764
Echinococcus multilocularis	expressed protein	0.0008	0.0241	0.0063
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.1202	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0018	0.0836	0.6421
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.1202	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1202	0.1069
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.2547	0.2475
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0777	0.6071
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.1202	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.1202	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1202	0.1069
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0179	0.0546
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.2331	0.2392
Mycobacterium ulcerans	bacterioferritin BfrA	0.0008	0.0241	0.0604
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.0008	0.0241	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.017	0.9747	1
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0179	0.0546
Echinococcus multilocularis	muscleblind protein 1	0.0154	0.8786	0.8764
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.2331	0.2191
Loa Loa (eye worm)	hypothetical protein	0.0154	0.8786	0.8996
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0007	0.0179	0.0546
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0.0179	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1202	0.1069
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.2117	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0836	0.0686
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.1202	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0836	0.6617
Brugia malayi	Muscleblind-like protein	0.0154	0.8786	0.8996
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0836	0.0686
Echinococcus multilocularis	mitogen activated protein kinase	0.017	0.9747	0.9742
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.2547	0.2411
Trypanosoma brucei	protein kinase, putative	0.017	0.9747	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.017	0.9747	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0149	0.8518	0.8716
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.2547	0.2411
Brugia malayi	MAP kinase sur-1	0.017	0.9747	1
Treponema pallidum	bacterioferrin (TpF1)	0.0008	0.0241	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.1202	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1202	0.1069
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1202	0.1069
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.017	0.9747	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.2547	0.2411
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1202	0.1069
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.1202	1
Mycobacterium ulcerans	bacterioferritin BfrB	0.0008	0.0241	0.0604
Schistosoma mansoni	apoferritin-2	0.0008	0.0241	0.0063
Mycobacterium ulcerans	hypothetical protein	0.0025	0.1202	1
Schistosoma mansoni	serine/threonine protein kinase	0.017	0.9747	0.9742
Trichomonas vaginalis	CMGC family protein kinase	0.017	0.9747	1
Giardia lamblia	Kinase, CMGC MAPK	0.017	0.9747	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0836	0.0686
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0007	0.0179	0.0546
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.2547	0.2411
Schistosoma mansoni	ferritin light chain	0.0008	0.0241	0.0063
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.1202	0.1069
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.017	0.9747	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.2331	0.2249
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0836	0.3389
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0777	0.6071
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.2117	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.1202	1
Trichomonas vaginalis	CMGC family protein kinase	0.017	0.9747	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.1202	0.1069
Echinococcus multilocularis	geminin	0.0174	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.017	0.9747	1
Trichomonas vaginalis	ferritin, putative	0.0008	0.0241	0.0247
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.017	0.9747	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.1202	0.1069
Echinococcus multilocularis	muscleblind protein	0.0154	0.8786	0.8764
Trichomonas vaginalis	CMGC family protein kinase	0.017	0.9747	1
Echinococcus granulosus	mitogen activated protein kinase	0.017	0.9747	0.9742
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1202	0.5277
Loa Loa (eye worm)	hypothetical protein	0.0154	0.8786	0.8996
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0777	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0836	0.0686
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0149	0.8518	0.8491
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.017	0.9747	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.017	0.9747	1
Schistosoma mansoni	ferritin	0.0008	0.0241	0.0063
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.2331	1
Mycobacterium tuberculosis	Bacterioferritin BfrB	0.0008	0.0241	0.1118
Schistosoma mansoni	ferritin light chain	0.0008	0.0241	0.0063
Echinococcus multilocularis	ferritin	0.0008	0.0241	0.0063
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.1202	0.5277

Activities

Activity type	Activity value	Assay description	Source	Reference
MI50 (functional)	> 40 ug ml-1	Antibacterial activity against Candida albicans CECT 170 after 24 hrs by broth dilution assay	ChEMBL.	19711987
MIC (functional)	> 40 ug ml-1	Antibacterial activity against Escherichia coli ATCC 9637 after 24 hrs by broth dilution assay	ChEMBL.	19711987

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: CHEMBL1081702

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 1125130