TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.55 | Formula: C25H36O6
H donors: 1 H acceptors: 3 LogP: 3.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H]1OC(C)(C)O[C@H]3[C@]41[C@H]2C[C@@H]([C@H]3C(=C)C4=O)OC(=O)C)C
InChi: 1S/C25H36O6/c1-13-19-15(29-14(2)27)10-17-24(6)9-7-8-23(5,12-26)16(24)11-18-25(17,20(13)28)21(19)31-22(3,4)30-18/h15-19,21,26H,1,7-12H2,2-6H3/t15-,16+,17-,18+,19+,21+,23+,24+,25-/m0/s1
InChiKey: GCDOVXIIDYLHPC-YIWYLRAFSA-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
Giardia lamblia	Cathepsin B precursor	0.0069	0	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.2503	0.3039
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1652	0.5128
Echinococcus multilocularis	cathepsin b	0.016	0.3222	0.396
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2503	0.2503
Echinococcus multilocularis	cathepsin b	0.016	0.3222	0.396
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.014	0.2503	0.7769
Plasmodium vivax	vivapain-2	0.014	0.2503	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0074	0.0157	0.0157
Plasmodium vivax	vivapain-2	0.014	0.2503	1
Onchocerca volvulus		0.0095	0.0903	0.087
Echinococcus granulosus	cathepsin b	0.016	0.3222	0.396
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0116	0.1652	0.5128
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Echinococcus granulosus	cathepsin l1	0.014	0.2503	0.3039
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0903	0.3609
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	0.3222	1
Echinococcus granulosus	cathepsin l1	0.0095	0.0903	0.099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.2503	0.7769
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Onchocerca volvulus		0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Giardia lamblia	Cathepsin B precursor	0.0069	0	0.5
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.016	0.3222	1
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0903	0.2436
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0073	0.013	0.013
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.2503	1
Entamoeba histolytica	cysteine protease, putative	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.0157	0.0627
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0165	0.3427	0.3427
Echinococcus multilocularis	cathepsin L	0.0074	0.0157	0.0034
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2503	0.2503
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2503	0.2503
Echinococcus multilocularis	cysteine protease	0.014	0.2503	0.3039
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0116	0.1652	0.5128
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.0157	0.0157
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	Cathepsin L-like precursor	0.0095	0.0903	0.2436
Loa Loa (eye worm)	fibroinase	0.014	0.2503	0.7769
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0157	0.0487
Mycobacterium ulcerans	hypothetical protein	0.0184	0.4094	0.5
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0292	0.7937	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0157	0.0487
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0165	0.3427	0.3427
Loa Loa (eye worm)	ctsf protein	0.014	0.2503	0.7769
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0165	0.3427	0.3427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.014	0.2503	0.7769
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0074	0.0157	0.0157
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Toxoplasma gondii	cathepsin CPL	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.3222	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.014	0.2503	0.3039
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0074	0.0157	0.0487
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Onchocerca volvulus	Cathepsin F homolog	0.014	0.2503	1
Echinococcus multilocularis	cysteine protease	0.014	0.2503	0.3039
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.2503	0.3039
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.0157	0.0627
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Onchocerca volvulus		0.014	0.2503	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0184	0.4094	0.5
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	cathepsin L-like precursor	0.0095	0.0903	0.2436
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Brugia malayi	Trypsin family protein	0.0116	0.1652	0.4879
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0095	0.0903	0.3609
Onchocerca volvulus		0.014	0.2503	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0095	0.0903	0.0903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.014	0.2503	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Loa Loa (eye worm)	hypothetical protein	0.014	0.2503	0.7769
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.014	0.2503	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Onchocerca volvulus		0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.014	0.2503	1
Loa Loa (eye worm)	hypothetical protein	0.0116	0.1652	0.5128
Onchocerca volvulus		0.014	0.2503	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	0.3222	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Onchocerca volvulus	Cathepsin L homolog	0.014	0.2503	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.014	0.2503	0.3039
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.016	0.3222	0.3222
Onchocerca volvulus		0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	Papain family cysteine protease containing protein	0.014	0.2503	0.7654
Loa Loa (eye worm)	cysteine protease	0.014	0.2503	0.7769
Onchocerca volvulus		0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Schistosoma mansoni	cathepsin F (C01 family)	0.014	0.2503	0.7769
Schistosoma mansoni	cathepsin F (C01 family)	0.0095	0.0903	0.2804
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0903	0.2804
Brugia malayi	cathepsin B-like cysteine proteinase	0.016	0.3222	1
Entamoeba histolytica	cysteine proteinase, putative	0.0095	0.0903	0.3182
Leishmania major	cysteine peptidase A (CPA)	0.014	0.2503	0.2503
Trypanosoma cruzi	cruzipain precursor, putative	0.014	0.2503	0.2503
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0074	0.0157	0.0157
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.035	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.035	1	1
Echinococcus granulosus	cathepsin L	0.0074	0.0157	0.0034
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.035	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0074	0.0157	0.0034
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0292	0.7937	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0074	0.0157	0.0157
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Echinococcus multilocularis	cathepsin L cysteine protease	0.014	0.2503	0.3039
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.014	0.2503	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0095	0.0903	0.2436
Onchocerca volvulus		0.0116	0.1652	0.5144
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.016	0.3222	1
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Trypanosoma cruzi	cysteine protease, putative	0.0074	0.0157	0.0157
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.014	0.2503	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.014	0.2503	0.3039
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0903	0.2804
Trypanosoma cruzi	cysteine proteinase, putative	0.0074	0.0157	0.0157
Brugia malayi	Cathepsin L-like precursor	0.014	0.2503	0.7654
Echinococcus granulosus	cysteine protease	0.0074	0.0157	0.0034
Giardia lamblia	Cathepsin B precursor	0.0069	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0903	0.2804
Echinococcus granulosus	cathepsin b	0.016	0.3222	0.396
Leishmania major	cathepsin L-like protease	0.014	0.2503	0.2503
Onchocerca volvulus	Cathepsin L homolog	0.014	0.2503	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.014	0.2503	0.2503
Trypanosoma cruzi	cysteine peptidase, putative	0.014	0.2503	0.2503
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.014	0.2503	1
Entamoeba histolytica	cysteine proteinase, putative	0.014	0.2503	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 2.39 uM	Cytotoxicity against human 293T cells assessed as cell viability by dual-luciferase reporter assay	ChEMBL.	21393004

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21393004

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: CHEMBL1765972

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 1526960