TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 464.678 | Formula: C28H48O5
H donors: 4 H acceptors: 4 LogP: 3.86 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCC1(O)[C@@H](O)CC(=C/C=C/2\CCC[C@@]3(C2CCC3[C@H](CCCC(O)(C)C)C)C)C[C@@H]1O
InChi: 1S/C28H48O5/c1-19(8-6-14-26(2,3)31)22-12-13-23-21(9-7-15-27(22,23)4)11-10-20-16-24(29)28(32,18-33-5)25(30)17-20/h10-11,19,22-25,29-32H,6-9,12-18H2,1-5H3/b20-10-,21-11-/t19-,22?,23?,24-,25-,27-,28-/m1/s1
InChiKey: ITDXDKBBUUFLQL-RWEJURANSA-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
Loa Loa (eye worm)	TTK protein kinase	0.0451	0.0205	0.0205
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.04	0.0177	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.04	0.0177	0.0296
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.04	0.0177	0.0296
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.04	0.0177	0.0296
Loa Loa (eye worm)	TWK-7 protein	0.04	0.0177	0.0177
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.04	0.0177	0.0296
Trypanosoma cruzi	ion transport protein, putative	0.04	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Echinococcus multilocularis	potassium channel subfamily K 8	0.04	0.0177	0.0487
Trypanosoma cruzi	hypothetical protein, conserved	0.04	0.0177	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.04	0.0177	0.0487
Echinococcus granulosus	dual specificity serine:threonine tyrosine	0.0451	0.0205	0.0564
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	twik family of potassium channels-related	0.6651	0.364	1
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.04	0.0177	0.0177
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Leishmania major	calcium/potassium channel (CAKC), putative	0.04	0.0177	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.04	0.0177	0.0296
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.6651	0.364	0.6069
Echinococcus multilocularis	potassium channel subfamily K 8	0.04	0.0177	0.0487
Schistosoma mansoni	kinase	0.0253	0.0096	0.0263
Echinococcus granulosus	small conductance calcium activated potassium	0.04	0.0177	0.0487
Echinococcus multilocularis	dual specificity serine:threonine tyrosine	0.0451	0.0205	0.0564
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.04	0.0177	0.0296
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.04	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.04	0.0177	0.0487
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Trypanosoma brucei	calcium-activated potassium channel, putative	0.04	0.0177	0.5
Giardia lamblia	Kinase, TTK	0.0451	0.0205	1
Echinococcus multilocularis	small conductance calcium activated potassium	0.04	0.0177	0.0487
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Echinococcus multilocularis	cyclin dependent kinase 9	0.0296	0.012	0.0329
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.04	0.0177	0.0296
Toxoplasma gondii	ion channel protein	0.04	0.0177	1
Echinococcus multilocularis	cyclin dependent kinase 9	0.0253	0.0096	0.0263
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Trichomonas vaginalis	CAMK family protein kinase	0.0451	0.0205	1
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.04	0.0177	0.0296
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.04	0.0177	0.0296
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Brugia malayi	Phospholipase A2 family protein	1.0907	0.5998	1
Echinococcus multilocularis	twik family of potassium channels	0.04	0.0177	0.0487
Trichomonas vaginalis	CAMK family protein kinase	0.0451	0.0205	1
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.6651	0.364	1
Leishmania major	potassium channel subunit-like protein	0.04	0.0177	0.5
Mycobacterium ulcerans	transmembrane cation transporter	0.04	0.0177	1
Brugia malayi	hypothetical protein	0.04	0.0177	0.0296
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	1.0907	0.5998	0.5998
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.04	0.0177	0.0296
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Leishmania major	ion transport protein-like protein	0.04	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0	0.5
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.04	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	calcium-activated potassium channel	0.04	0.0177	0.0487
Echinococcus multilocularis	calcium activated potassium channel variant	0.04	0.0177	0.0487
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.04	0.0177	0.0487
Loa Loa (eye worm)	CMGC/CDK/CDK9 protein kinase	0.0253	0.0096	0.0096
Plasmodium vivax	potassium channel, putative	0.04	0.0177	1
Loa Loa (eye worm)	TWK-28 protein	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.04	0.0177	0.0296
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.04	0.0177	0.5
Leishmania major	hypothetical protein, conserved	0.04	0.0177	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Plasmodium falciparum	potassium channel	0.04	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0	0.5
Schistosoma mansoni	dual specificity serine/threonine tyrosine kinase	0.0451	0.0205	0.0564
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.04	0.0177	0.0296
Mycobacterium ulcerans	ion transport protein	0.04	0.0177	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.04	0.0177	0.0296
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.04	0.0177	0.0296
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Onchocerca volvulus	Phospholipase A2 homolog	1.8131	1	1
Trypanosoma cruzi	ion transport protein, putative	0.04	0.0177	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.04	0.0177	0.0296
Trypanosoma cruzi	hypothetical protein, conserved	0.04	0.0177	0.5
Onchocerca volvulus	Phospholipase A2 homolog	1.0907	0.5998	0.5926
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Echinococcus granulosus	calcium activated potassium channel variant	0.04	0.0177	0.0487
Loa Loa (eye worm)	hypothetical protein	0.6651	0.364	0.364
Echinococcus multilocularis	twik family of potassium channels	0.04	0.0177	0.0487
Plasmodium vivax	potassium channel, putative	0.04	0.0177	1
Echinococcus granulosus	twik family of potassium channels	0.04	0.0177	0.0487
Echinococcus granulosus	cyclin dependent kinase 9	0.0253	0.0096	0.0263
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	serine/threonine protein kinase	0.0253	0.0096	0.0263
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Echinococcus granulosus	potassium channel subfamily K 8	0.04	0.0177	0.0487
Onchocerca volvulus	Dual specificity protein kinase TTK homolog	0.0451	0.0205	0.0029
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	twik family of potassium channels-related	0.04	0.0177	0.0487
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.04	0.0177	0.0487
Echinococcus granulosus	cyclin dependent kinase 9	0.0296	0.012	0.0329
Brugia malayi	hypothetical protein	0.04	0.0177	0.0296
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.04	0.0177	0.0296
Plasmodium falciparum	potassium channel	0.04	0.0177	1
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.04	0.0177	0.5
Echinococcus granulosus	potassium channel subfamily K	0.04	0.0177	0.0487
Toxoplasma gondii	ion channel protein	0.04	0.0177	1
Loa Loa (eye worm)	hypothetical protein	0.6651	0.364	0.364
Schistosoma mansoni	calcium-activated potassium channel	0.04	0.0177	0.0487
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.04	0.0177	0.5
Brugia malayi	cyclin-dependent kinase 9	0.0253	0.0096	0.0159
Loa Loa (eye worm)	uncoordinated protein 58	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.6251	0.3419	0.3419
Echinococcus granulosus	potassium channel subfamily K 8	0.04	0.0177	0.0487
Echinococcus multilocularis	potassium channel subfamily K	0.04	0.0177	0.0487
Echinococcus granulosus	twik family of potassium channels	0.04	0.0177	0.0487
Leishmania major	hypothetical protein, conserved	0.04	0.0177	0.5
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.6651	0.364	1
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.04	0.0177	1
Brugia malayi	Protein kinase domain containing protein	0.0451	0.0205	0.0342
Loa Loa (eye worm)	hypothetical protein	0.04	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.04	0.0177	0.0487

Activities

Activity type	Activity value	Assay description	Source	Reference
Transcriptional activity (functional)	= 8 %	Percent activation of vitamin D receptor in COS-7 cell transcription assay at 10e-8 or 10e-9 M	ChEMBL.	15713405
VDR affinity (binding)	= 0.1 %	Percent binding affinity for bovine vitamin D receptor compared to 1a	ChEMBL.	15713405

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: 401403

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 316710