TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 634.971 | Formula: C42H66O4
H donors: 1 H acceptors: 2 LogP: 16.62 Rotable bonds: 30
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCCOc1cccc(c1C(=O)/C=C/c1ccc(cc1)OCCCCCCCCCCCCC)O
InChi: 1S/C42H66O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-46-41-28-26-27-39(43)42(41)40(44)34-31-37-29-32-38(33-30-37)45-35-24-22-20-18-16-14-12-10-8-6-4-2/h26-34,43H,3-25,35-36H2,1-2H3/b34-31+
InChiKey: ZFNILWWJBSPYRY-WUVHBKSUSA-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
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0091	0.0099	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Loa Loa (eye worm)	integrin beta-2	0.0303	0.1345	0.1259
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0099	0.0193
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Brugia malayi	celfurPC protein	0.1365	0.7592	0.7568
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0944	0.5116	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0316	0.1422	0.1713
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0091	0.0099	0.5
Echinococcus granulosus	enteropeptidase	0.0141	0.0393	0.0297
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.1775	1	1
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0091	0.0099	0.5
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0091	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0099	0.0193
Toxoplasma gondii	subtilisin SUB12	0.011	0.0211	0.0927
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.041	0.1975	0.3861
Echinococcus granulosus	furin	0.1775	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0316	0.1422	0.1337
Echinococcus granulosus	epidermal growth factor receptor	0.0316	0.1422	0.1337
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Plasmodium vivax	subtilisin-like serine protease, putative	0.0091	0.0099	0.5
Loa Loa (eye worm)	endoprotease bli-4	0.1775	1	1
Echinococcus multilocularis	neuroendocrine convertase 2	0.1405	0.7824	1
Plasmodium falciparum	subtilisin-like protease 2	0.0091	0.0099	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0091	0.0099	0.5
Brugia malayi	proprotein convertase 2	0.1405	0.7824	0.7803
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0091	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Brugia malayi	Integrin beta pat-3 precursor	0.0303	0.1345	0.1259
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0091	0.0099	0.5
Schistosoma mansoni	integrin beta subunit	0.0178	0.0614	0.052
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0944	0.5116	0.5067
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0574	0.2941	0.287
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Loa Loa (eye worm)	proprotein convertase 2	0.0574	0.2941	0.287
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Toxoplasma gondii	PAN domain-containing protein	0.0296	0.1309	1
Echinococcus granulosus	integrin beta 2	0.0224	0.0884	0.0793
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0164	0.0532	0.0438
Schistosoma mansoni	furin-1 (S08 family)	0.0921	0.4983	0.4933
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Echinococcus multilocularis	glycoprotein Antigen 5	0.0141	0.0393	0.038
Loa Loa (eye worm)	hypothetical protein	0.0358	0.1673	0.159
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Echinococcus granulosus	neuroendocrine convertase 2	0.1405	0.7824	0.7803
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Plasmodium falciparum	subtilisin-like protease 3	0.0091	0.0099	0.5
Plasmodium vivax	subtilisin-like protease 2, putative	0.0091	0.0099	0.5
Onchocerca volvulus		0.0142	0.0404	1
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0483	0.2408	0.4707
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0099	0.0193
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0091	0.0099	0.5
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.0442	0.2167	0.2089
Brugia malayi	neuroendocrine convertase 1 precursor	0.1689	0.9497	0.9492
Loa Loa (eye worm)	hypothetical protein	0.0905	0.4884	0.4833
Plasmodium vivax	subtilisin-like protease 1	0.0091	0.0099	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Plasmodium falciparum	subtilisin-like protease 1	0.0091	0.0099	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0141	0.0393	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Brugia malayi	Furin-like cysteine rich region family protein	0.0316	0.1422	0.1337
Echinococcus granulosus	glycoprotein Antigen 5	0.0141	0.0393	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0483	0.2408	0.4707
Echinococcus granulosus	Mastin	0.0141	0.0393	0.0297
Echinococcus multilocularis	Furin 1	0.0574	0.2941	0.3678
Echinococcus multilocularis	rho associated protein kinase	0.0142	0.0404	0.0395
Loa Loa (eye worm)	hypothetical protein	0.1775	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0164	0.0532	0.104
Echinococcus multilocularis	enteropeptidase	0.0141	0.0393	0.038
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0944	0.5116	0.6495
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0091	0.0099	0.5
Mycobacterium leprae	Possible secreted protease	0.0091	0.0099	0.5
Schistosoma mansoni	tyrosine kinase	0.0316	0.1422	0.1337
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0091	0.0099	0.5
Trypanosoma cruzi	subtilisin peptidase	0.0091	0.0099	0.5
Toxoplasma gondii	PAN domain-containing protein	0.0296	0.1309	1
Echinococcus granulosus	Furin 1	0.0574	0.2941	0.287
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0091	0.0099	0.5
Echinococcus multilocularis		0.1365	0.7592	0.9699
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0091	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Brugia malayi	Protein kinase domain containing protein	0.0442	0.2167	0.2089
Trichomonas vaginalis	conserved hypothetical protein	0.0091	0.0099	0.0193
Onchocerca volvulus		0.0142	0.0402	0.9956
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Echinococcus granulosus	rho-associated protein kinase 1	0.0142	0.0404	0.0308
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0944	0.5116	1
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0091	0.0099	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Schistosoma mansoni	hypothetical protein	0.041	0.1975	0.1895
Echinococcus multilocularis	integrin beta 2	0.0224	0.0884	0.1017
Trichomonas vaginalis	hypothetical protein	0.041	0.1975	0.3861
Trypanosoma brucei	subtilisin peptidase	0.0091	0.0099	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Leishmania major	subtilisin-like serine peptidase	0.0091	0.0099	0.5
Echinococcus multilocularis	Mastin	0.0141	0.0393	0.038
Giardia lamblia	Furin precursor putative serine protease	0.0483	0.2408	1
Trichomonas vaginalis	conserved hypothetical protein	0.041	0.1975	0.3861
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0574	0.2941	0.5747
Schistosoma mansoni	serine/threonine protein kinase	0.0142	0.0404	0.0308
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.0099	0.0193
Onchocerca volvulus		0.0091	0.0099	0.2438

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 30 uM	Cytotoxicity against mouse RAW264.7 cells by MTT assay	ChEMBL.	22677029

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: CHEMBL2042053

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1655474