TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.673 | Formula: C32H41NO2
H donors: 1 H acceptors: 1 LogP: 8.67 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Oc1cccc2c1C(=CC(N2)(C)C)C)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C
InChi: 1S/C32H41NO2/c1-22(17-18-26-24(3)14-11-19-31(26,5)6)12-9-13-23(2)20-29(34)35-28-16-10-15-27-30(28)25(4)21-32(7,8)33-27/h9-10,12-13,15-18,20-21,33H,11,14,19H2,1-8H3/b13-9+,18-17+,22-12+,23-20+
InChiKey: VBCDCYWPIOFSDB-JFFGIHJASA-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
Schistosoma mansoni	hypothetical protein	0.0169	0.0884	0.4114
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0705	0.3796	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0131	0.0151
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0128	0.0665	0.3096
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0131	0.061
Loa Loa (eye worm)	matrixin family protein	0.0085	0.0432	0.3994
Onchocerca volvulus	Matrilysin homolog	0.0035	0.016	0.1297
Onchocerca volvulus		0.0028	0.0122	0.0985
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0705	0.3796	0.5
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0012	0.0014
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0022	0.0201
Onchocerca volvulus		0.0148	0.0774	0.627
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0122	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0035	0.016	0.1481
Echinococcus granulosus	cpg binding protein	0.003	0.013	0.0607
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0131	0.061
Brugia malayi	Hemopexin family protein	0.005	0.024	0.2222
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.1081	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0705	0.3796	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0131	0.061
Entamoeba histolytica	hypothetical protein	0.0036	0.0164	0.5
Echinococcus granulosus	dnaJ subfamily B	0.0402	0.2149	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0164	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0035	0.016	0.1481
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0164	0.0765
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0021	0.0196
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0131	0.061
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0299	0.1392
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.1235	1
Brugia malayi	Pre-SET motif family protein	0.0205	0.1081	1
Echinococcus multilocularis	geminin	0.0169	0.0884	0.1019
Schistosoma mansoni	cpg binding protein	0.003	0.013	0.0607
Onchocerca volvulus		0.005	0.024	0.1946
Brugia malayi	Matrixin family protein	0.0035	0.016	0.1481
Plasmodium falciparum	peptide deformylase	0.1847	1	0.5
Onchocerca volvulus	Matrilysin homolog	0.0078	0.0394	0.3188
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0122	0.1125
Treponema pallidum	polypeptide deformylase (def)	0.1847	1	0.5
Brugia malayi	Matrixin family protein	0.0035	0.016	0.1481
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0035	0.016	0.0745
Schistosoma mansoni	hypothetical protein	0.005	0.024	0.1118
Brugia malayi	Matrixin family protein	0.0035	0.016	0.1481
Trypanosoma brucei	Peptide deformylase 2	0.0705	0.3796	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0131	0.0151
Schistosoma mansoni	hypothetical protein	0.0036	0.0164	0.0765
Schistosoma mansoni	hypothetical protein	0.0402	0.2149	1
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0164	0.0765
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.1847	1	1
Schistosoma mansoni	hypothetical protein	0.0169	0.0884	0.4114
Entamoeba histolytica	hypothetical protein	0.0036	0.0164	0.5
Brugia malayi	hypothetical protein	0.0036	0.0164	0.152
Onchocerca volvulus		0.003	0.0131	0.1061
Schistosoma mansoni	cpg binding protein	0.0028	0.0122	0.0566
Brugia malayi	Matrixin family protein	0.0085	0.0432	0.3994
Entamoeba histolytica	hypothetical protein	0.0036	0.0164	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0131	0.1212
Onchocerca volvulus		0.0233	0.1235	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0012	0.0058
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0131	0.061
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.0264	0.0135
Echinococcus multilocularis	dnaJ subfamily B	0.0402	0.2149	0.2477
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0122	0.1125
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0012	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0148	0.0774	0.7158
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0705	0.3796	0.5
Onchocerca volvulus		0.0035	0.016	0.1297
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0078	0.0394	0.3188
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0202	0.1867
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0012	0.0058
Loa Loa (eye worm)	matrixin family protein	0.0078	0.0394	0.364
Plasmodium vivax	peptide deformylase, putative	0.1847	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0022	0.0025
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0084	0.0424	0.1971
Echinococcus granulosus	geminin	0.0169	0.0884	0.4114
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0012	0.0014
Toxoplasma gondii	hypothetical protein	0.1847	1	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0043	0.0202	0.1867
Schistosoma mansoni	cpg binding protein	0.003	0.013	0.0607
Brugia malayi	Pre-SET motif family protein	0.003	0.0131	0.1212
Loa Loa (eye worm)	hypothetical protein	0.0035	0.016	0.1481
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0022	0.0101
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0128	0.0665	0.0767
Echinococcus multilocularis	cpg binding protein	0.003	0.013	0.015
Mycobacterium ulcerans	peptide deformylase	0.1847	1	1
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.1847	1	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.0035	0.016	0.1481
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.1847	1	1
Brugia malayi	Matrixin family protein	0.0035	0.016	0.1481
Leishmania major	polypeptide deformylase-like protein, putative	0.0705	0.3796	0.5
Brugia malayi	hypothetical protein	0.0148	0.0774	0.7158
Trypanosoma brucei	Polypeptide deformylase 1	0.0705	0.3796	0.5
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1604	0.8676	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0164	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 100 %	In vitro inhibitory activity of the compound tested for reverse keratinization of epithelial cells in hamster trachael organ assay at 10E-9 M concentration; (Activity culture/toatal culture 6/6)	ChEMBL.	6177856

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 289794