TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.701 | Formula: C30H48O2
H donors: 1 H acceptors: 2 LogP: 8.72 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C=C[C@@H]2[C@]([C@]1(C)O)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
InChi: 1S/C30H48O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h9-10,20-22,32H,11-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1
InChiKey: HVDFONKTLBTCGS-VAKVGTBTSA-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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Loa Loa (eye worm)	ctsf protein	0.0054	0.1034	0.0641
Echinococcus multilocularis	cysteine protease	0.0054	0.1034	0.1034
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.1034	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0102	0.2826	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Schistosoma mansoni	cathepsin F (C01 family)	0.0039	0.0458	0.0274
Echinococcus granulosus	cathepsin L cysteine protease	0.0032	0.019	0.019
Echinococcus multilocularis	cysteine protease	0.0054	0.1034	0.1034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.1034	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.1034	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.1034	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0458	0.0274
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0054	0.1034	0.1034
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0054	0.1034	0.0641
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Schistosoma mansoni	pol-related	0.0038	0.0419	0.0234
Brugia malayi	Papain family cysteine protease containing protein	0.0054	0.1034	0.086
Giardia lamblia	Cathepsin B precursor	0.0102	0.2826	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Schistosoma mansoni	aldo-keto reductase	0.0038	0.0419	0.0234
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.0419	0.087
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.1034	0.086
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0292	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0038	0.0419	0.0234
Echinococcus granulosus	aldo keto reductase	0.0038	0.0419	0.0419
Loa Loa (eye worm)	cysteine protease	0.0054	0.1034	0.0641
Echinococcus granulosus	cathepsin b	0.0292	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Mycobacterium tuberculosis	Probable oxidoreductase	0.0038	0.0419	0.5
Brugia malayi	cathepsin L-like precursor	0.0039	0.0458	0.0274
Giardia lamblia	Cathepsin B precursor	0.0102	0.2826	1
Toxoplasma gondii	cathepsin CPL	0.0054	0.1034	0.2553
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0419	0.2718
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Onchocerca volvulus		0.0054	0.1034	1
Onchocerca volvulus	Cathepsin L homolog	0.0054	0.1034	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0419	0.2718
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0458	0.1018
Entamoeba histolytica	aldose reductase, putative	0.0038	0.0419	0.2718
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0292	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.1034	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Mycobacterium ulcerans	oxidoreductase	0.0038	0.0419	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0458	0.0041
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.1034	0.1034
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0038	0.0419	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.1034	0.086
Entamoeba histolytica	cysteine protease, putative	0.0054	0.1034	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Plasmodium vivax	vivapain-2	0.0054	0.1034	1
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.0419	0.087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Onchocerca volvulus		0.0054	0.1034	1
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0054	0.1034	0.0641
Echinococcus granulosus	hypothetical protein	0.0038	0.0419	0.0419
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0419	0.0419
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0054	0.1034	1
Echinococcus granulosus	cathepsin L	0.0032	0.019	0.019
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0419	0.0234
Onchocerca volvulus		0.0054	0.1034	1
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Brugia malayi	Cathepsin L-like precursor	0.0039	0.0458	0.0274
Giardia lamblia	Cathepsin B precursor	0.0102	0.2826	1
Trypanosoma brucei	prostaglandin f synthase	0.0038	0.0419	0.087
Echinococcus granulosus	cathepsin l1	0.0039	0.0458	0.0458
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.1034	0.1034
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.1034	0.086
Trypanosoma brucei	aldo-keto reductase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0054	0.1034	1
Onchocerca volvulus		0.0039	0.0458	0.0637
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0054	0.1034	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0054	0.1034	0.086
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0039	0.0458	0.0274
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0054	0.1034	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Toxoplasma gondii	cathepsin B	0.0102	0.2826	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0419	0.0234
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Echinococcus granulosus	cathepsin l1	0.0054	0.1034	0.1034
Entamoeba histolytica	cysteine proteinase, putative	0.0039	0.0458	0.3182
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0054	0.1034	0.1034
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0102	0.2826	0.2688
Trypanosoma cruzi	cruzipain precursor, putative	0.0054	0.1034	0.086
Loa Loa (eye worm)	cathepsin B	0.0102	0.2826	0.2513
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0458	0.0041
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0419	0.0234
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Echinococcus granulosus	cysteine protease	0.0032	0.019	0.019
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Echinococcus multilocularis	cathepsin b	0.0292	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0038	0.0419	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0458	0.0041
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.0419	0.087
Brugia malayi	Cathepsin L-like precursor	0.0054	0.1034	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	cathepsin b	0.0292	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0038	0.0419	0.0234
Schistosoma mansoni	aldo-keto reductase	0.0038	0.0419	0.0234
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0054	0.1034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0039	0.0458	0.1018
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0419	0.0419
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0054	0.1034	0.1034
Loa Loa (eye worm)	hypothetical protein	0.0292	1	1
Onchocerca volvulus		0.0054	0.1034	1
Plasmodium vivax	vivapain-2	0.0054	0.1034	1
Echinococcus granulosus	cathepsin b	0.0292	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Echinococcus granulosus	aldo keto reductase	0.0038	0.0419	0.0419
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0419	0.0419
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Onchocerca volvulus		0.0054	0.1034	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0038	0.0419	0.087
Echinococcus granulosus	aldo keto reductase	0.0038	0.0419	0.0419
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0039	0.0458	0.0274
Onchocerca volvulus		0.0054	0.1034	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0102	0.2826	1
Loa Loa (eye worm)	fibroinase	0.0054	0.1034	0.0641
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Onchocerca volvulus		0.0054	0.1034	1
Onchocerca volvulus	Cathepsin F homolog	0.0054	0.1034	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0292	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0054	0.1034	0.3201
Echinococcus multilocularis	cathepsin L cysteine protease	0.0054	0.1034	0.1034
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0038	0.0419	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1034	0.0641
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	aldo/keto reductase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Leishmania major	cathepsin L-like protease	0.0054	0.1034	0.2553
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	cathepsin L	0.0032	0.019	0.019
Leishmania major	cysteine peptidase A (CPA)	0.0054	0.1034	0.2553
Echinococcus multilocularis	aldo keto reductase	0.0038	0.0419	0.0419
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0038	0.0419	0.087
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0054	0.1034	0.3201
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0038	0.0419	0.0419
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0054	0.1034	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0102	0.2826	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0102	0.2826	0.2688

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 41.8 uM	Cytotoxicity against human HCT15 cells after 48 hrs by sulforhodamine B assay	ChEMBL.	20958014

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: CHEMBL1641916

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 1461640