TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 378.462 | Formula: C27H22O2
H donors: 0 H acceptors: 1 LogP: 5.93 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)[C@H]1CC(=O)C=C(C1)c1cc2ccccc2c2c1cccc2
InChi: 1S/C27H22O2/c1-29-23-12-10-18(11-13-23)20-14-21(16-22(28)15-20)27-17-19-6-2-3-7-24(19)25-8-4-5-9-26(25)27/h2-13,16-17,20H,14-15H2,1H3/t20-/m1/s1
InChiKey: WUNHCGWBRWDXKS-HXUWFJFHSA-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	PAS-domain containing phosphoglycerate kinase, putative	0.0041	0.0125	0.5964
Leishmania major	hypothetical protein, conserved	0.0049	0.021	1
Echinococcus granulosus	aryl hydrocarbon receptor	0.0041	0.0125	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0041	0.0125	0.5
Leishmania major	protein kinase, putative	0.0041	0.0125	0.5964
Loa Loa (eye worm)	hypothetical protein	0.0182	0.1611	0.4196
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0125	1
Giardia lamblia	CAMP-specific 3,5-cyclic phosphodiesterase 4B	0.0029	0	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.353	0.9193
Trichomonas vaginalis	guanylate cyclase, putative	0.0041	0.0125	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.021	0.0548
Schistosoma mansoni	aryl hydrocarbon receptor	0.0041	0.0125	0.0327
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0041	0.0125	0.0327
Schistosoma mansoni	single-minded	0.0041	0.0125	0.0327
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0041	0.0125	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.021	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0049	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0125	0.0327
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0041	0.0125	1
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0041	0.0125	1
Brugia malayi	hypothetical protein	0.0032	0.0026	0.0067
Loa Loa (eye worm)	calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase	0.0394	0.384	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.353	0.9193
Loa Loa (eye worm)	hypothetical protein	0.0394	0.384	1
Giardia lamblia	Hypothetical protein	0.0029	0	0.5
Brugia malayi	hypothetical protein	0.0182	0.1611	0.4196
Onchocerca volvulus		0.0182	0.1611	1
Brugia malayi	hypothetical protein	0.0049	0.021	0.0548
Plasmodium falciparum	ataxin-2 like protein, putative	0.0049	0.021	1
Echinococcus granulosus	Aryl hydrocarbon receptor nuclear	0.0041	0.0125	1
Trypanosoma cruzi	PAS-domain containing phosphoglycerate kinase, putative	0.0041	0.0125	0.5964
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0041	0.0125	0.0125
Giardia lamblia	hypothetical protein	0.0029	0	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0049	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.353	0.9193
Brugia malayi	PAS domain containing protein	0.0041	0.0125	0.0327
Brugia malayi	hypothetical protein	0.0041	0.0125	0.0327
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0041	0.0125	0.5964
Trypanosoma cruzi	PAB1-binding protein , putative	0.0049	0.021	1
Mycobacterium leprae	Possible regulatory protein	0.0041	0.0125	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0041	0.0125	1
Trichomonas vaginalis	adenylate cyclase, type VII, putative	0.0041	0.0125	1
Toxoplasma gondii	LsmAD domain-containing protein	0.0049	0.021	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0041	0.0125	0.5964
Brugia malayi	3'5'-cyclic nucleotide phosphodiesterase family protein	0.0394	0.384	1
Echinococcus multilocularis	Aryl hydrocarbon receptor nuclear	0.0041	0.0125	0.0125
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0041	0.0125	1
Leishmania major	PAS-domain containing phosphoglycerate kinase, putative	0.0041	0.0125	0.5964
Trypanosoma cruzi	STE group serine/threonine-protein kinase, putative	0.0041	0.0125	0.5964
Trichomonas vaginalis	guanylate cyclase, putative	0.0041	0.0125	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0125	1
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0125	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0125	0.0327
Leishmania major	protein kinase, putative	0.0041	0.0125	0.5964
Schistosoma mansoni	camp-specific cyclic nucleotide phosphodiesterase	0.0394	0.384	1
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0041	0.0125	0.5964

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.6169 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1593632

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1443020