TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 344.445 | Formula: C21H28O4
H donors: 1 H acceptors: 2 LogP: 4.72 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(=O)c1c2O[C@@]3(C)CC[C@@H]4[C@H](c2c(c(c1O)C)OC4(C)C)C3)C
InChi: 1S/C21H28O4/c1-10(2)16(22)15-17(23)11(3)18-14-12-9-21(6,25-19(14)15)8-7-13(12)20(4,5)24-18/h10,12-13,23H,7-9H2,1-6H3/t12-,13-,21+/m1/s1
InChiKey: IJCVBOXHKXCRKI-ZNLKAECVSA-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
Brugia malayi	Probable ClpP-like protease	0.0175	0.2128	0.3913
Toxoplasma gondii	hypothetical protein	0.006	0.0488	0.2291
Brugia malayi	beta-lactamase family protein	0.0114	0.1249	0.2297
Echinococcus granulosus	tar DNA binding protein	0.0408	0.5438	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0114	0.1249	0.1751
Loa Loa (eye worm)	hypothetical protein	0.0052	0.036	0.0663
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0115	0.1266	0.0019
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0175	0.2128	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0285	0.3687	0.6404
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0114	0.1249	0.2297
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0143	0.1661	0.3055
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0115	0.1266	0.0019
Mycobacterium leprae	Probable lipase LipE	0.0114	0.1249	0.4645
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Onchocerca volvulus		0.0114	0.1249	1
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0568	0.1044
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0408	0.5438	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0115	0.1266	0.4744
Brugia malayi	TAR-binding protein	0.0408	0.5438	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0408	0.5438	1
Plasmodium vivax	hypothetical protein, conserved	0.0114	0.1249	0.5872
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Brugia malayi	MH2 domain containing protein	0.0121	0.1344	0.2472
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0175	0.2128	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0568	0.1044
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Echinococcus granulosus	beta LACTamase domain containing family member	0.0114	0.1249	0.1399
Trichomonas vaginalis	penicillin-binding protein, putative	0.0114	0.1249	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Brugia malayi	hypothetical protein	0.012	0.133	0.2446
Schistosoma mansoni	hypothetical protein	0.0143	0.1661	0.2562
Schistosoma mansoni	thyroid hormone receptor	0.0285	0.3687	0.6551
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0175	0.2128	1
Onchocerca volvulus		0.0114	0.1249	1
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0209	0.2604	0.4788
Schistosoma mansoni	hypothetical protein	0.012	0.133	0.191
Trypanosoma cruzi	hypothetical protein, conserved	0.0114	0.1249	1
Toxoplasma gondii	ABC1 family protein	0.0114	0.1249	0.5872
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0568	0.1044
Schistosoma mansoni	peptidase Clp (S14 family)	0.0175	0.2128	0.3481
Loa Loa (eye worm)	beta-lactamase	0.0114	0.1249	0.2297
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Brugia malayi	RNA binding protein	0.0408	0.5438	1
Schistosoma mansoni	transcription factor LCR-F1	0.012	0.133	0.191
Loa Loa (eye worm)	TAR-binding protein	0.0408	0.5438	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.012	0.133	0.1566
Mycobacterium leprae	conserved hypothetical protein	0.0114	0.1249	0.4645
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Brugia malayi	beta-lactamase	0.0114	0.1249	0.2297
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Echinococcus multilocularis	tumor protein p63	0.0352	0.4646	0.8375
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Brugia malayi	beta-lactamase family protein	0.0114	0.1249	0.2297
Loa Loa (eye worm)	hypothetical protein	0.0143	0.1661	0.3055
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Loa Loa (eye worm)	hypothetical protein	0.0175	0.2128	0.3913
Loa Loa (eye worm)	RNA binding protein	0.0408	0.5438	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0175	0.2128	0.3203
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.012	0.133	0.1566
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0114	0.1249	0.2297
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0568	0.1044
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0114	0.1249	0.1399
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Schistosoma mansoni	hypothetical protein	0.0264	0.3385	0.5957
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0209	0.2604	0.4788
Echinococcus multilocularis	tar DNA binding protein	0.0408	0.5438	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.2604	0.4788
Loa Loa (eye worm)	MH2 domain-containing protein	0.0121	0.1344	0.2472
Trichomonas vaginalis	esterase, putative	0.0114	0.1249	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.0568	0.0409
Entamoeba histolytica	hypothetical protein	0.012	0.133	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0175	0.2128	0.3203
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0121	0.1344	0.2472
Schistosoma mansoni	thyroid hormone receptor	0.0285	0.3687	0.6551
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0175	0.2128	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0114	0.1249	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.006	0.0488	0.2291
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.006	0.0488	0.2291
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0264	0.3385	0.5785
Trypanosoma brucei	hypothetical protein, conserved	0.0114	0.1249	1
Leishmania major	hypothetical protein, conserved	0.0114	0.1249	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0264	0.3385	0.5785
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0209	0.2604	0.4788
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0115	0.1266	0.1433
Trichomonas vaginalis	penicillin-binding protein, putative	0.0114	0.1249	0.5
Echinococcus granulosus	tumor protein p63	0.0352	0.4646	0.8375
Echinococcus granulosus	peptidase Clp S14 family	0.0115	0.1266	0.1433
Trichomonas vaginalis	D-aminoacylase, putative	0.0114	0.1249	0.5
Onchocerca volvulus		0.0114	0.1249	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0114	0.1249	0.1751
Schistosoma mansoni	tar DNA-binding protein	0.0408	0.5438	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1249	0.2297
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0175	0.2128	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 10 ug ml-1	Cytotoxicity against mouse L1210 cells	ChEMBL.	20598881
MIC (functional)	> 10 ug ml-1	Cytotoxicity against human KB cells	ChEMBL.	20598881

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	20598881

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: CHEMBL1209689

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 1171033