TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.453 | Formula: C22H31O4P
H donors: 0 H acceptors: 1 LogP: 5.74 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCP(=O)(OCc1ccccc1Oc1ccccc1)OCC
InChi: 1S/C22H31O4P/c1-3-5-6-7-13-18-27(23,24-4-2)25-19-20-14-11-12-17-22(20)26-21-15-9-8-10-16-21/h8-12,14-17H,3-7,13,18-19H2,1-2H3
InChiKey: SSRNEPILDIWWSK-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
Echinococcus multilocularis	glutamate receptor 2	0.004	0.0039	0.0039
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.0076	0.0187	1
Loa Loa (eye worm)	Csnk2b protein	0.0076	0.0187	0.0163
Echinococcus multilocularis	sodium bile acid cotransporter	0.245	1	1
Brugia malayi	Glutamate receptor 2 precursor	0.004	0.0039	0.0014
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0076	0.0187	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0054	0.0072
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0039	0.0014
Brugia malayi	calpain family protein 1	0.0065	0.0143	0.0119
Mycobacterium leprae	Secreted antigen 85A FbpA (mycolyl transferase 85A) (fibronectin-binding protein A) (antigen 85 complex A)	0.0043	0.0054	0.0072
Loa Loa (eye worm)	calpain family protein 1	0.0065	0.0143	0.0119
Echinococcus multilocularis	calpain A	0.0068	0.0157	0.0157
Mycobacterium ulcerans	secreted antigen 85-C FbpC	0.1023	0.4102	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0038	0.0031	0.0031
Loa Loa (eye worm)	esterase D	0.0043	0.0054	0.003
Mycobacterium tuberculosis	Secreted antigen 85-C FbpC (85C) (antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-binding protein C)	0.1023	0.4102	1
Loa Loa (eye worm)	glutamate receptor 1	0.004	0.0039	0.0014
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0039	0.0014
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.004	0.0039	0.0039
Mycobacterium ulcerans	secreted antigen 85-A FbpA	0.0043	0.0054	0.0072
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Mycobacterium leprae	SECRETED ANTIGEN 85-B FBPB (85B) (ANTIGEN 85 COMPLEX B) (MYCOLYL TRANSFERASE 85B) (FIBRONECTIN-BINDING PROTEIN B) (EXTRACELLULAR	0.0043	0.0054	0.0072
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0054	0.0072
Brugia malayi	Glutamate receptor 1 precursor	0.004	0.0039	0.0014
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0076	0.0187	1
Mycobacterium tuberculosis	Probable conserved exported protein	0.0043	0.0054	0.0072
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0063	0.0039
Mycobacterium tuberculosis	Secreted antigen 85-B FbpB (85B) (antigen 85 complex B) (mycolyl transferase 85B) (fibronectin-binding protein B) (extracellular	0.0043	0.0054	0.0072
Giardia lamblia	Casein kinase II beta chain	0.0076	0.0187	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Echinococcus granulosus	S formylglutathione hydrolase	0.0043	0.0054	0.0054
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0076	0.0187	0.0163
Mycobacterium tuberculosis	Conserved protein	0.0043	0.0054	0.0072
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.005	0.0079	0.0079
Echinococcus multilocularis	nmda type glutamate receptor	0.0038	0.0031	0.0031
Mycobacterium ulcerans	secreted Mpt51/Mpb51 antigen protein FbpD	0.0043	0.0054	0.0072
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0054	0.0072
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0054	0.0072
Leishmania major	protein kinase ck2 regulatory subunit, putative	0.0076	0.0187	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0025	0.0025
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0079	0.0079
Echinococcus granulosus	glutamate receptor 2	0.005	0.0079	0.0079
Onchocerca volvulus		0.245	1	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Echinococcus multilocularis	casein kinase ii subunit beta	0.0076	0.0187	0.0187
Trypanosoma cruzi	Casein kinase II subunit beta, putative	0.0076	0.0187	1
Plasmodium falciparum	casein kinase II beta chain	0.0076	0.0187	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0143	0.0119
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0068	0.0157	0.0157
Toxoplasma gondii	casein kinase ii regulatory subunit protein	0.0076	0.0187	1
Echinococcus multilocularis	calpain family protein 1, d	0.0046	0.0063	0.0063
Echinococcus multilocularis	sodium bile acid cotransporter	0.245	1	1
Plasmodium falciparum	casein kinase II beta chain	0.0076	0.0187	0.5
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0076	0.0187	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0065	0.0143	0.0119
Brugia malayi	Esterase D	0.0043	0.0054	0.003
Echinococcus multilocularis	S formylglutathione hydrolase	0.0043	0.0054	0.0054
Brugia malayi	Csnk2b protein	0.0076	0.0187	0.0163
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0079	0.0079
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0993	0.398	0.3966
Loa Loa (eye worm)	glutamate receptor 2	0.004	0.0039	0.0014
Schistosoma mansoni	glutamate receptor kainate	0.004	0.0039	0.0014
Echinococcus multilocularis	sodium bile acid cotransporter	0.245	1	1
Echinococcus granulosus	sodium bile acid cotransporter	0.245	1	1
Schistosoma mansoni	glutamate receptor NMDA	0.005	0.0079	0.0055
Mycobacterium ulcerans	secreted antigen 85-B FbpB	0.0043	0.0054	0.0072
Echinococcus granulosus	sodium bile acid cotransporter	0.245	1	1
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.0076	0.0187	0.0163
Schistosoma mansoni	glutamate receptor AMPA	0.004	0.0039	0.0014
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0068	0.0157	0.0157
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0079	0.0079
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0079	0.0079
Echinococcus granulosus	sodium bile acid cotransporter	0.245	1	1
Mycobacterium tuberculosis	Conserved hypothetical membrane protein	0.0043	0.0054	0.0072
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.0157	0.0132
Mycobacterium tuberculosis	Secreted antigen 85-a FbpA (mycolyl transferase 85A) (fibronectin-binding protein A) (antigen 85 complex A)	0.0043	0.0054	0.0072
Echinococcus granulosus	nmda type glutamate receptor	0.0038	0.0031	0.0031
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.005	0.0079	0.0079
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Toxoplasma gondii	ck2 beta subunit	0.0076	0.0187	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0143	0.0119
Loa Loa (eye worm)	calpain family protein 1	0.0046	0.0063	0.0039
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Brugia malayi	calpain family protein 1	0.0065	0.0143	0.0119
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Schistosoma mansoni	ATP-binding cassette transporter	0.004	0.0039	0.0014
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.005	0.0079	0.0079
Schistosoma mansoni	glutamate receptor AMPA	0.004	0.0039	0.0014
Loa Loa (eye worm)	hypothetical protein	0.245	1	1
Echinococcus granulosus	calpain A	0.0068	0.0157	0.0157
Schistosoma mansoni	sodium-bile acid cotransporter related	0.245	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.0833	0.1983
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Schistosoma mansoni	sodium-bile acid cotransporter	0.1456	0.5894	0.5884
Mycobacterium tuberculosis	Possible conserved membrane protein	0.0043	0.0054	0.0072
Mycobacterium tuberculosis	Secreted MPT51/MPB51 antigen protein FbpD (MPT51/MPB51 antigen 85 complex C) (AG58C) (mycolyl transferase 85C) (fibronectin-bind	0.0043	0.0054	0.0072
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.005	0.0079	0.0079
Echinococcus granulosus	glutamate NMDA receptor subunit	0.004	0.0039	0.0039
Echinococcus granulosus	casein kinase ii subunit beta	0.0076	0.0187	0.0187
Mycobacterium leprae	SECRETED ANTIGEN 85-C FBPC (85C) (ANTIGEN 85 COMPLEX C) (AG58C) (MYCOLYL TRANSFERASE 85C) (FIBRONECTIN-BINDING PROTEIN C)	0.1023	0.4102	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0063	0.0039
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0068	0.0157	0.0132
Plasmodium vivax	casein kinase II beta chain, putative	0.0076	0.0187	1
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.0076	0.0187	1
Echinococcus multilocularis	glutamate receptor 2	0.005	0.0079	0.0079
Plasmodium vivax	casein kinase II beta chain, putative	0.0076	0.0187	1
Onchocerca volvulus		0.0046	0.0063	0.0039
Schistosoma mansoni	casein kinase II beta subunit	0.0076	0.0187	0.0163
Schistosoma mansoni	glutamate receptor NMDA	0.004	0.0039	0.0014
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0025	0.0025
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0076	0.0187	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 21 uM	Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase	ChEMBL.	17010479
IC50 (binding)	= 21 uM	Inhibition of Mycobacterium tuberculosis recombinant antigen 85C mycolyltransferase	ChEMBL.	17010479
MIC (functional)	= 319 ug ml-1	Growth inhibition of Mycobacterium avium 2447	ChEMBL.	17010479

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: CHEMBL227405

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 422825