TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.54 | Formula: C27H30N2O
H donors: 1 H acceptors: 0 LogP: 6.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN1CCNCC1)/c1ccccc1
InChi: 1S/C27H30N2O/c1-22(23-8-4-2-5-9-23)27(24-10-6-3-7-11-24)25-12-14-26(15-13-25)30-21-20-29-18-16-28-17-19-29/h2-15,28H,16-21H2,1H3/b27-22-
InChiKey: FHCKXXXJXYWFJW-QYQHSDTDSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Echinococcus multilocularis	geminin	0.017	0.1965	0.444
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.0106	0.0106
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0597	0.1184
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0015	0.0033
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0005	0.0009
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0005	0.0005
Schistosoma mansoni	hypothetical protein	0.0041	0.0084	0.0167
Entamoeba histolytica	cell division protein kinase 2, putative	0.01	0.0945	1
Trypanosoma brucei	wee1-like protein kinase	0.0131	0.14	0.14
Trypanosoma brucei	cdc2-related kinase 3	0.01	0.0945	0.0945
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0157	0.0312
Brugia malayi	hypothetical protein	0.0036	0.0015	0.0015
Echinococcus multilocularis	protein patched	0.0042	0.0106	0.0241
Echinococcus multilocularis	cyclin dependent kinase 1	0.01	0.0945	0.2134
Entamoeba histolytica	hypothetical protein	0.0036	0.0015	0.0157
Schistosoma mansoni	hypothetical protein	0.0041	0.0084	0.0167
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.01	0.0945	0.0945
Echinococcus multilocularis	cyclin dependent kinase 5	0.01	0.0945	0.2134
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0369	0.0369
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0005	0.0009
Schistosoma mansoni	hypothetical protein	0.017	0.1965	0.3894
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.01	0.095	0.1882
Echinococcus multilocularis	cyclin dependent kinase 1	0.01	0.0945	0.2134
Trypanosoma cruzi	cdc2-related kinase 3	0.01	0.0945	0.0945
Entamoeba histolytica	hypothetical protein	0.0036	0.0015	0.0157
Leishmania major	phospholipase A1, putative	0.0721	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0157	0.0312
Schistosoma mansoni	hypothetical protein	0.0041	0.0084	0.0167
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0106	0.0203
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0106	0.0203
Trypanosoma cruzi	cdc2-related kinase 3	0.01	0.0945	0.0945
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0131	0.14	0.14
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0945	1
Echinococcus multilocularis	expressed conserved protein	0.0093	0.084	0.1899
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0157	0.03
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0106	0.1127
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0157	0.0157
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.0928	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0899	0.0899
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0945	1
Trichomonas vaginalis	CMGC family protein kinase	0.01	0.0945	1
Loa Loa (eye worm)	platelet-activating factor acetylhydrolase	0.0721	1	1
Brugia malayi	Protein kinase domain containing protein	0.0381	0.5046	0.5046
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0157	0.03
Echinococcus granulosus	cyclin dependent kinase 1	0.01	0.0945	0.1797
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0015	0.0029
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.0945	0.1872
Entamoeba histolytica	hypothetical protein	0.0036	0.0015	0.0157
Onchocerca volvulus		0.0721	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0015	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0106	0.0106
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0131	0.14	0.14
Brugia malayi	cell division control protein 2 homolog	0.01	0.0945	0.0945
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.0884	0.1682
Trypanosoma cruzi	cdc2-related kinase 1	0.01	0.0945	0.0945
Loa Loa (eye worm)	hypothetical protein	0.005	0.0212	0.0212
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0131	0.14	0.14
Echinococcus granulosus	Niemann Pick C1 protein	0.0141	0.1545	0.2939
Echinococcus granulosus	cyclin dependent kinase 5	0.01	0.0945	0.1797
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.0381	0.5046	0.5046
Echinococcus multilocularis	cyclin dependent kinase	0.01	0.0945	0.2134
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.01	0.0945	0.1797
Echinococcus granulosus	geminin	0.017	0.1965	0.3739
Onchocerca volvulus		0.0721	1	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0015	0.0029
Giardia lamblia	Kinase, CMGC CDK	0.01	0.0945	0.5
Trypanosoma cruzi	Wee1-like protein kinase, putative	0.0131	0.14	0.14
Brugia malayi	jmjC domain containing protein	0.0035	0.0005	0.0005
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0005	0.0011
Schistosoma mansoni	serine/threonine protein kinase	0.01	0.0945	0.1872
Plasmodium falciparum	protein kinase 5	0.01	0.0945	1
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0212	0.042
Brugia malayi	Protein kinase domain containing protein	0.01	0.0945	0.0945
Loa Loa (eye worm)	hypothetical protein	0.005	0.0219	0.0219
Echinococcus multilocularis	tumor protein p63	0.0338	0.4425	1
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.033	0.4309	0.4309
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0005	0.0009
Echinococcus multilocularis	protein dispatched 1	0.0048	0.0194	0.0438
Brugia malayi	hypothetical protein	0.0151	0.1697	0.1697
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0082	0.0185
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.01	0.0945	0.0945
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.0928	0.2096
Trypanosoma cruzi	phospholipase A1, putative	0.0721	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0395	0.5255	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.0928	0.982
Brugia malayi	jmjC domain containing protein	0.0096	0.0884	0.0884
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.01	0.0945	0.0945
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.01	0.0945	0.0945
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.01	0.0945	0.0945
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0106	0.0241
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0082	0.0156
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.0928	0.1765
Echinococcus granulosus	expressed conserved protein	0.0093	0.084	0.1599
Onchocerca volvulus		0.0721	1	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.1697	0.1697
Schistosoma mansoni	hypothetical protein	0.0041	0.0084	0.0167
Schistosoma mansoni	serine/threonine protein kinase	0.0381	0.5046	1
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0131	0.14	0.14
Onchocerca volvulus		0.0151	0.1697	0.1517
Plasmodium vivax	protein kinase Crk2	0.01	0.0945	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0141	0.1545	0.3491
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0157	0.0157
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0157	0.0312
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.0884	0.1998
Trypanosoma brucei	phospholipase A1, putative	0.0721	1	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.01	0.0945	1
Trypanosoma cruzi	cdc2-related kinase 1	0.01	0.0945	0.0945
Trypanosoma brucei	cdc2-related kinase 1	0.01	0.0945	0.0945
Trypanosoma cruzi	phospholipase A1, putative	0.0721	1	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.01	0.0945	1
Echinococcus granulosus	tumor protein p63	0.0338	0.4425	0.8421
Trypanosoma cruzi	phospholipase A2-like protein, putative	0.033	0.4309	0.4309
Brugia malayi	CHE-14 protein	0.0042	0.0106	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0928	0.0928
Entamoeba histolytica	hypothetical protein	0.0036	0.0015	0.0157
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0157	0.0356
Giardia lamblia	Kinase, CMGC CDK	0.01	0.0945	0.5
Schistosoma mansoni	patched 1	0.0042	0.0106	0.0211
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0157	0.0356
Echinococcus granulosus	cyclin dependent kinase	0.01	0.0945	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0245	0.0245
Schistosoma mansoni	hypothetical protein	0.017	0.1965	0.3894

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 100 uM	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT assay	ChEMBL.	23860592

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: CHEMBL2414223

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 1771747