TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 336.51 | Formula: C24H32O
H donors: 0 H acceptors: 0 LogP: 7.59 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]1(C)Cc1ccco1)C
InChi: 1S/C24H32O/c1-17(2)18-8-10-21-19(15-18)9-11-22-23(3,12-6-13-24(21,22)4)16-20-7-5-14-25-20/h5,7-8,10,14-15,17,22H,6,9,11-13,16H2,1-4H3/t22-,23+,24+/m0/s1
InChiKey: DWBDZZUMZBTVEC-RBZQAINGSA-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
Brugia malayi	Trypsin family protein	0.0068	0.479	0.479
Brugia malayi	Trypsin-like protease protein 5	0.0068	0.479	0.479
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0068	0.479	0.4685
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0101	0.9833	0.983
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0068	0.479	0.4685
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	Trypsin family protein	0.0068	0.479	0.479
Loa Loa (eye worm)	trypsin family protein	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Giardia lamblia	Kinase, PLK	0.0101	0.9833	0.5
Echinococcus granulosus	enteropeptidase	0.0068	0.479	0.4685
Echinococcus granulosus	glycoprotein Antigen 5	0.0068	0.479	0.4685
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.4339	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1899	0.1932
Brugia malayi	jmjC domain containing protein	0.0038	0.0197	0.0197
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1899	0.1737
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1899	0.1737
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1899	0.1932
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0101	0.9833	0.983
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2569	0.2612
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4685
Loa Loa (eye worm)	jmjC domain-containing protein	0.0038	0.0197	0.02
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0068	0.479	0.4685
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Echinococcus granulosus	transmembrane protease serine 3	0.0068	0.479	0.4685
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.2569	0.2612
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1899	0.1737
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.259	0.2634
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.4339	0.4412
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1899	0.1899
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.1058	0.0878
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1899	0.1737
Schistosoma mansoni	jumonji domain containing protein	0.0081	0.6804	0.692
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0197	0.02
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.9833	0.5
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.4339	0.4412
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0101	0.9833	1
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.1058	0.0878
Echinococcus multilocularis	Mastin	0.0068	0.479	0.4685
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	Trypsin family protein	0.0068	0.479	0.479
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	hypothetical protein	0.0068	0.479	0.4871
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0101	0.9833	1
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Trichomonas vaginalis	CAMK family protein kinase	0.0101	0.9833	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.4339	0.4225
Brugia malayi	hypothetical protein	0.0068	0.479	0.479
Trypanosoma cruzi	polo-like protein kinase, putative	0.0101	0.9833	0.5
Mycobacterium ulcerans	hypothetical protein	0.0068	0.479	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0101	0.9833	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1899	0.1932
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	Trypsin family protein	0.0068	0.479	0.479
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.4339	0.5
Echinococcus multilocularis	enteropeptidase	0.0068	0.479	0.4685
Trypanosoma brucei	polo-like protein kinase	0.0101	0.9833	0.5
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0068	0.479	0.4685
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Echinococcus granulosus	Mastin	0.0068	0.479	0.4685
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0068	0.479	0.479
Loa Loa (eye worm)	jmjC domain-containing protein	0.0064	0.4253	0.4326
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0038	0.0197	0.02
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1899	0.1932
Loa Loa (eye worm)	hypothetical protein	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	serine/threonine-protein kinase plk-2	0.0101	0.9833	0.9833
Schistosoma mansoni	serine/threonine protein kinase	0.0101	0.9833	1
Schistosoma mansoni	hypothetical protein	0.0068	0.479	0.4871
Echinococcus multilocularis	transmembrane protease serine 3	0.0068	0.479	0.4685
Schistosoma mansoni	kinase	0.0051	0.2268	0.2307
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.2569	0.2569
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Schistosoma mansoni	cercarial elastase (S01 family)	0.0068	0.479	0.4871
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.2569	0.2569
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0101	0.9833	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.4339	0.4225

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= 0 %	Growth inhibition of Homo sapiens (human) A549 cells at 10 uM after 48 hr by MTT assay	ChEMBL.	No reference

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: CHEMBL2261500

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1837513