TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 487.593 | Formula: C28H33N5O3
H donors: 4 H acceptors: 3 LogP: 2.11 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@H](NC(=O)C(N)(C)C)Cc1c[nH]c2c1cccc2)N1CCC[C@]2(CC1)C(=O)Nc1c2cccc1
InChi: 1S/C28H33N5O3/c1-27(2,29)25(35)32-23(16-18-17-30-21-10-5-3-8-19(18)21)24(34)33-14-7-12-28(13-15-33)20-9-4-6-11-22(20)31-26(28)36/h3-6,8-11,17,23,30H,7,12-16,29H2,1-2H3,(H,31,36)(H,32,35)/t23-,28-/m1/s1
InChiKey: RSISCAKZKHUUDZ-QDPGVEIFSA-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	receptor type tyrosine protein phosphatase	0.0165	0.02	0.0374
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Loa Loa (eye worm)	Csnk2b protein	0.1002	0.2395	0.2395
Entamoeba histolytica	casein kinase, putative	0.1785	0.4451	0.798
Echinococcus multilocularis	neuroglian	0.014	0.0132	0.0248
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Schistosoma mansoni	septate junction protein	0.014	0.0132	0.0298
Schistosoma mansoni	protein kinase	0.1785	0.4451	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0147	0.015	0.0281
Plasmodium falciparum	casein kinase 2, alpha subunit	0.1785	0.4451	1
Echinococcus granulosus	tm gpcr rhodopsin	0.2121	0.5335	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Schistosoma mansoni	cell adhesion molecule	0.014	0.0132	0.0298
Schistosoma mansoni	titin	0.014	0.0132	0.0298
Schistosoma mansoni	casein kinase II beta subunit	0.1002	0.2395	0.5381
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.014	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0378	0.0378
Echinococcus multilocularis	voltage gated potassium channel	0.0233	0.0378	0.0708
Echinococcus granulosus	hemicentin 1	0.014	0.0132	0.0248
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Echinococcus granulosus	voltage gated potassium channel	0.0233	0.0378	0.0708
Echinococcus multilocularis	tyrosine protein kinase otk	0.014	0.0132	0.0248
Onchocerca volvulus	Tyrosine kinase homolog	0.364	0.9324	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2162	0.5443	1
Schistosoma mansoni	nephrin	0.014	0.0132	0.0298
Onchocerca volvulus		0.2344	0.5921	0.635
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0394	0.0799	0.0799
Schistosoma mansoni	septate junction protein	0.014	0.0132	0.0298
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Schistosoma mansoni	60S ribosomal protein L21	0.0233	0.0378	0.0848
Schistosoma mansoni	tyrosine kinase	0.015	0.0158	0.0355
Echinococcus multilocularis	Immunoglobulin	0.0241	0.0397	0.0744
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.2121	0.5335	1
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0394	0.0799	0.0799
Brugia malayi	Fibronectin type III domain containing protein	0.0241	0.0397	0.0397
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.2344	0.5921	0.5921
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1002	0.2395	0.2569
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Onchocerca volvulus		0.3569	0.9137	0.98
Brugia malayi	Csnk2b protein	0.1002	0.2395	0.2395
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1002	0.2395	0.3792
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0293	0.0533	0.0383
Echinococcus granulosus	lachesin	0.014	0.0132	0.0248
Leishmania major	casein kinase II, putative	0.1785	0.4451	1
Trypanosoma cruzi	casein kinase II, putative	0.1785	0.4451	0.6746
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.014	0.0132	0.0132
Schistosoma mansoni	voltage-gated potassium channel	0.0233	0.0378	0.0848
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0233	0.0378	0.0708
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.014	0.0132	0.0298
Echinococcus granulosus	neuroglian	0.0302	0.0558	0.1046
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0165	0.02	0.0374
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Echinococcus multilocularis	roundabout 2	0.0381	0.0764	0.1433
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Schistosoma mansoni	voltage-gated potassium channel	0.0233	0.0378	0.0848
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Echinococcus multilocularis	Immunoglobulin	0.0241	0.0397	0.0744
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0233	0.0378	0.0708
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.014	0.0132	0.0248
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0147	0.015	0.015
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0168	0.0206	0.0206
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0147	0.015	0.015
Entamoeba histolytica	hypothetical protein	0.2162	0.5443	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0394	0.0799	0.1498
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0394	0.0799	0.1498
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Schistosoma mansoni	voltage-gated potassium channel	0.0233	0.0378	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0381	0.0764	0.0764
Echinococcus granulosus	casein kinase ii subunit alpha	0.1785	0.4451	0.8344
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1002	0.2395	0.3792
Loa Loa (eye worm)	hypothetical protein	0.0381	0.0764	0.0764
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Entamoeba histolytica	protein kinase domain containing protein	0.1785	0.4451	0.798
Echinococcus granulosus	tyrosine protein kinase otk	0.014	0.0132	0.0248
Giardia lamblia	Casein kinase II beta chain	0.1002	0.2395	0.4752
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0394	0.0799	0.1796
Echinococcus granulosus	roundabout 2	0.0381	0.0764	0.1433
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.3898	1	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.014	0.0132	0.0248
Brugia malayi	Peroxidasin	0.014	0.0132	0.0132
Echinococcus granulosus	neuroglian	0.014	0.0132	0.0248
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0319	0.0603	0.113
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Trichomonas vaginalis	protein kinase ck2-beta, putative	0.0293	0.0533	0.0383
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Echinococcus multilocularis	peroxidasin	0.014	0.0132	0.0248
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Schistosoma mansoni	cell adhesion molecule	0.014	0.0132	0.0298
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Trypanosoma brucei	Casein kinase II subunit beta, putative	0.1002	0.2395	0.486
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0241	0.0397	0.0744
Plasmodium vivax	casein kinase 2, alpha subunit, putative	0.1785	0.4451	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2162	0.5443	1
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Loa Loa (eye worm)	hypothetical protein	0.0319	0.0603	0.0603
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Echinococcus multilocularis	casein kinase ii subunit beta	0.1002	0.2395	0.449
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.014	0.0132	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0147	0.015	0.0281
Echinococcus granulosus	roundabout 2	0.014	0.0132	0.0248
Schistosoma mansoni	cell adhesion molecule	0.0319	0.0603	0.1354
Echinococcus multilocularis	hemicentin 1	0.014	0.0132	0.0248
Entamoeba histolytica	casein kinase II regulatory subunit family protein	0.1002	0.2395	0.3792
Echinococcus granulosus	Immunoglobulin	0.0241	0.0397	0.0744
Echinococcus granulosus	contactin	0.014	0.0132	0.0248
Brugia malayi	Casein kinase II, alpha chain	0.1785	0.4451	0.4451
Giardia lamblia	Kinase, CMGC CK2	0.1785	0.4451	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0147	0.015	0.0281
Onchocerca volvulus	Casein kinase II subunit beta homolog	0.1002	0.2395	0.2569
Schistosoma mansoni	voltage-gated potassium channel	0.0233	0.0378	0.0848
Echinococcus granulosus	roundabout 2	0.014	0.0132	0.0248
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Echinococcus granulosus	casein kinase ii subunit beta	0.1002	0.2395	0.449
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.014	0.0132	0.0132
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0147	0.015	0.0337
Echinococcus granulosus	defective proboscis extension response	0.0241	0.0397	0.0744
Echinococcus multilocularis	neuroglian	0.0302	0.0558	0.1046
Echinococcus granulosus	twitchin	0.033	0.0632	0.1184
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0165	0.02	0.0374
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0147	0.015	0.0281
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Echinococcus multilocularis	roundabout 2	0.014	0.0132	0.0248
Brugia malayi	hypothetical protein	0.0241	0.0397	0.0397
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Echinococcus multilocularis	hemicentin 1	0.014	0.0132	0.0248
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Schistosoma mansoni	nephrin	0.0302	0.0558	0.1254
Plasmodium vivax	unspecified product	0.1785	0.4451	1
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0241	0.0397	0.0892
Schistosoma mansoni	voltage-gated potassium channel	0.0233	0.0378	0.0848
Loa Loa (eye worm)	hypothetical protein	0.0241	0.0397	0.0397
Trypanosoma brucei	Casein kinase II	0.1785	0.4451	1
Echinococcus granulosus	single minded 2	0.0233	0.0378	0.0708
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0648	0.1465	0.2747
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Schistosoma mansoni	cell adhesion molecule	0.014	0.0132	0.0298
Loa Loa (eye worm)	CMGC/CK2 protein kinase	0.1785	0.4451	0.4451
Brugia malayi	casein kinase II, putaitve	0.0293	0.0533	0.0533
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Schistosoma mansoni	hypothetical protein	0.0233	0.0378	0.0848
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Schistosoma mansoni	neuroglian	0.014	0.0132	0.0298
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Schistosoma mansoni	vesicular amine transporter	0.0241	0.0397	0.0892
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.014	0.0132	0.0132
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0165	0.02	0.0374
Trichomonas vaginalis	CMGC family protein kinase	0.1785	0.4451	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0241	0.0397	0.0397
Toxoplasma gondii	CMGC kinase, CK2 family	0.1785	0.4451	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0165	0.02	0.0448
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0233	0.0378	0.0378
Echinococcus multilocularis	lachesin	0.014	0.0132	0.0248
Mycobacterium leprae	Possible transporter protein	0.0233	0.0378	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.014	0.0132	0.0132
Trichomonas vaginalis	casein kinase II beta chain, putative	0.0293	0.0533	0.0383
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Schistosoma mansoni	roundabout	0.014	0.0132	0.0298
Echinococcus multilocularis	casein kinase ii subunit alpha	0.1785	0.4451	0.8344
Loa Loa (eye worm)	casein kinase II	0.0293	0.0533	0.0533
Brugia malayi	Prion-like-	0.014	0.0132	0.0132
Echinococcus granulosus	peroxidasin	0.014	0.0132	0.0248
Echinococcus multilocularis	roundabout 2	0.014	0.0132	0.0248
Trichomonas vaginalis	casein kinase II beta chain, putative	0.1002	0.2395	0.4953
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0241	0.0397	0.0892
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0233	0.0378	0.0378

Activities

Activity type	Activity value	Assay description	Source	Reference
GI (functional)	= -2.4 %	Antiproliferative activity against human DU145 cells assessed as growth inhibition at 10'-9 M after 48 hrs by BrdU-incorporation assay relative to untreated cells	ChEMBL.	23816043

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: CHEMBL2413148

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 1769439