TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.038 | Formula: C28H32ClN5O3
H donors: 4 H acceptors: 3 LogP: 5.88 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NCCCNc1ccnc2c1ccc(c2)Cl)Cc1c[nH]c2c1cccc2
InChi: 1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-25(15-18-17-33-22-8-5-4-7-20(18)22)26(35)32-13-6-12-30-23-11-14-31-24-16-19(29)9-10-21(23)24/h4-5,7-11,14,16-17,25,33H,6,12-13,15H2,1-3H3,(H,30,31)(H,32,35)(H,34,36)/t25-/m0/s1
InChiKey: VJJXLWBGITZECT-VWLOTQADSA-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
Loa Loa (eye worm)	hypothetical protein	0.00504769	0.390132	0.376283
Schistosoma mansoni	development and differentiation-enhancing factor ddef	0.00394418	0.278418	0.262031
Echinococcus granulosus	breast cancer anti estrogen resistance protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	nostrin	0.00394418	0.278418	0.262031
Schistosoma mansoni	protein kinase	0.0110719	1	1
Entamoeba histolytica	protein kinase , putative	0.0110719	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0110719	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Onchocerca volvulus		0.00394418	0.278418	0.965482
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0053575	0.421497	0.40836
Echinococcus multilocularis	NCK adaptor protein	0.00504769	0.390132	0.376283
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Schistosoma mansoni	tyrosine kinase	0.0053575	0.421497	0.40836
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0110719	1	1
Schistosoma mansoni	sorbin	0.00394418	0.278418	0.262031
Echinococcus granulosus	endophilin A3	0.00394418	0.278418	0.262031
Onchocerca volvulus		0.00394418	0.278418	0.965482
Echinococcus granulosus	Spectrin alpha actinin	0.00394418	0.278418	0.262031
Schistosoma mansoni	growth factor receptor-bound protein	0.00504769	0.390132	0.376283
Echinococcus multilocularis	intersectin 2	0.00394418	0.278418	0.262031
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Brugia malayi	protein-tyrosine kinase	0.00394418	0.278418	0.262031
Schistosoma mansoni	apoptosis stimulating of P53	0.00394418	0.278418	0.262031
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0110719	1	1
Schistosoma mansoni	dynamin-associated protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	hematopoietic lineage cell specific protein	0.00394418	0.278418	0.262031
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Brugia malayi	serine/threonine-protein kinase 6	0.0110719	1	1
Entamoeba histolytica	protein kinase, putative	0.0110719	1	1
Echinococcus granulosus	epidermal growth factor receptor kinase	0.00394418	0.278418	0.262031
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.00504769	0.390132	0.376283
Schistosoma mansoni	hypothetical protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0053575	0.421497	0.40836
Brugia malayi	SH3 domain containing protein	0.00394418	0.278418	0.262031
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	slit-robo rho gtpase activating protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	fch and double sh3 domains protein 2	0.00394418	0.278418	0.262031
Brugia malayi	Spectrin alpha chain	0.00394418	0.278418	0.262031
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Echinococcus granulosus	hematopoietic lineage cell specific protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	C-fyn	0.00394418	0.278418	0.262031
Brugia malayi	Sex muscle abnormal protein 5	0.00504769	0.390132	0.376283
Schistosoma mansoni	eps8-related protein	0.00394418	0.278418	0.262031
Echinococcus granulosus	expressed protein	0.00394418	0.278418	0.262031
Toxoplasma gondii	aurora kinase	0.0110719	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Entamoeba histolytica	BAR/SH3 domain containing protein	0.00394418	0.278418	0.278418
Schistosoma mansoni	Dab2-interacting protein-like	0.00394418	0.278418	0.262031
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0053575	0.421497	0.40836
Trichomonas vaginalis	AGC family protein kinase	0.0110719	1	1
Loa Loa (eye worm)	thyroid receptor interactor	0.00394418	0.278418	0.262031
Echinococcus multilocularis	breast cancer anti estrogen resistance protein	0.00394418	0.278418	0.262031
Giardia lamblia	Aurora kinase	0.0110719	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	c src tyrosine kinase	0.0053575	0.421497	0.40836
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0110719	1	1
Schistosoma mansoni	dreadlocks/dock	0.00394418	0.278418	0.262031
Onchocerca volvulus		0.00394418	0.278418	0.965482
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0110719	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0053575	0.421497	0.40836
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0053575	0.421497	0.40836
Onchocerca volvulus	Putative cortactin	0.00394418	0.278418	0.965482
Schistosoma mansoni	run and tbc1 domain containing	0.00394418	0.278418	0.262031
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0053575	0.421497	0.40836
Brugia malayi	serine/threonine protein kinase 6	0.0110719	1	1
Trypanosoma brucei	aurora B kinase	0.0110719	1	1
Echinococcus granulosus	arf GAP with SH3 domain ANK repeat and PH	0.00394418	0.278418	0.262031
Trichomonas vaginalis	AGC family protein kinase	0.0110719	1	1
Onchocerca volvulus		0.00403466	0.287578	1
Loa Loa (eye worm)	p53BP2	0.00394418	0.278418	0.262031
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0053575	0.421497	0.40836
Brugia malayi	Tyrosine-protein kinase abl-1	0.0053575	0.421497	0.40836
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Brugia malayi	Fes/CIP4 homology domain containing protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	slit robo rho gtpase activating protein 1	0.00394418	0.278418	0.262031
Schistosoma mansoni	tyrosine kinase	0.0053575	0.421497	0.40836
Schistosoma mansoni	hypothetical protein	0.00394418	0.278418	0.262031
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	formin binding protein and related proteins	0.00394418	0.278418	0.262031
Echinococcus multilocularis	transfer RNA-Ala	0.00394418	0.278418	0.262031
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Loa Loa (eye worm)	AUR protein kinase	0.0110719	1	1
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0053575	0.421497	0.40836
Echinococcus multilocularis	arf GAP with SH3 domain, ANK repeat and PH	0.00394418	0.278418	0.262031
Brugia malayi	Peripheral plasma membrane protein CASK	0.00394418	0.278418	0.262031
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0110719	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Echinococcus granulosus	c src tyrosine kinase	0.0053575	0.421497	0.40836
Loa Loa (eye worm)	AUR protein kinase	0.0110719	1	1
Echinococcus granulosus	nostrin	0.00394418	0.278418	0.262031
Entamoeba histolytica	unconventional myosin IB	0.00394418	0.278418	0.278418
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0053575	0.421497	0.40836
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0110719	1	1
Echinococcus multilocularis	aurora kinase A	0.0110719	1	1
Loa Loa (eye worm)	guanylate kinase	0.00394418	0.278418	0.262031
Echinococcus granulosus	intersectin 2	0.00394418	0.278418	0.262031
Schistosoma mansoni	tyrosine kinase	0.0053575	0.421497	0.40836
Onchocerca volvulus	LIM and SH3 domain protein homolog	0.00394418	0.278418	0.965482
Schistosoma mansoni	sh3-containing grb2-like protein 1 (endophilin II)	0.00394418	0.278418	0.262031
Entamoeba histolytica	BAR/SH3 domain containing protein	0.00394418	0.278418	0.278418
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0053575	0.421497	0.40836
Entamoeba histolytica	protein kinase, putative	0.00394418	0.278418	0.278418
Brugia malayi	Src substrate cortactin	0.00394418	0.278418	0.262031
Echinococcus multilocularis	epidermal growth factor receptor kinase	0.00394418	0.278418	0.262031
Brugia malayi	Myosin tail family protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	tyrosine kinase	0.0053575	0.421497	0.40836
Brugia malayi	serine/threonine kinase 12	0.0110719	1	1
Entamoeba histolytica	protein kinase, putative	0.0110719	1	1
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.00504769	0.390132	0.376283
Loa Loa (eye worm)	protein kinase C and casein kinase substrate in neurons protein 2	0.00394418	0.278418	0.262031
Echinococcus granulosus	tyrosine protein kinase Lyn	0.00544798	0.430657	0.417728
Entamoeba histolytica	hypothetical protein, conserved	0.00394418	0.278418	0.278418
Entamoeba histolytica	hypothetical protein, conserved	0.00394418	0.278418	0.278418
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.00504769	0.390132	0.376283
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.00394418	0.278418	0.262031
Trichomonas vaginalis	AGC family protein kinase	0.0110719	1	1
Brugia malayi	Guanylate kinase family protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0053575	0.421497	0.40836
Echinococcus granulosus	rho guanine nucleotide exchange factor 7	0.00394418	0.278418	0.262031
Schistosoma mansoni	adapter molecule crk	0.00504769	0.390132	0.376283
Onchocerca volvulus		0.00394418	0.278418	0.965482
Echinococcus multilocularis	rho guanine nucleotide exchange factor 7	0.00394418	0.278418	0.262031
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0053575	0.421497	0.40836
Brugia malayi	SRC-1	0.0053575	0.421497	0.40836
Echinococcus granulosus	fch and double sh3 domains protein 2	0.00394418	0.278418	0.262031
Schistosoma mansoni	serine/threonine protein kinase	0.0110719	1	1
Brugia malayi	Variant SH3 domain containing protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	signal transducing adapter molecule (stam)	0.00394418	0.278418	0.262031
Echinococcus granulosus	src region	0.00394418	0.278418	0.262031
Entamoeba histolytica	protein kinase domain containing protein	0.0110719	1	1
Echinococcus multilocularis	expressed protein	0.00394418	0.278418	0.262031
Echinococcus granulosus	slit robo rho gtpase activating protein 1	0.00394418	0.278418	0.262031
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Schistosoma mansoni	nck2/grb4	0.00504769	0.390132	0.376283
Leishmania major	protein kinase, putative	0.0110719	1	1
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.00141332	0.0222044	0.0222044
Loa Loa (eye worm)	AUR protein kinase	0.0110719	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0053575	0.421497	0.40836
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Echinococcus granulosus	NCK adaptor protein	0.00504769	0.390132	0.376283
Entamoeba histolytica	hypothetical protein	0.00394418	0.278418	0.278418
Brugia malayi	Variant SH3 domain containing protein	0.00504769	0.390132	0.376283
Echinococcus granulosus	aurora kinase A	0.0110719	1	1
Schistosoma mansoni	cell polarity protein	0.00394418	0.278418	0.262031
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0110719	1	0.5
Echinococcus multilocularis	growth factor receptor bound protein 2	0.00504769	0.390132	0.376283
Echinococcus multilocularis	Spectrin alpha actinin	0.00394418	0.278418	0.262031
Schistosoma mansoni	serine/threonine protein kinase	0.00425399	0.309782	0.294108
Echinococcus granulosus	growth factor receptor bound protein 2	0.00504769	0.390132	0.376283
Brugia malayi	Variant SH3 domain containing protein	0.00504769	0.390132	0.376283
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0053575	0.421497	0.40836
Loa Loa (eye worm)	SRC-1	0.0053575	0.421497	0.40836
Schistosoma mansoni	sorting nexin	0.00394418	0.278418	0.262031
Schistosoma mansoni	growth factor receptor-bound protein	0.00504769	0.390132	0.376283
Loa Loa (eye worm)	hypothetical protein	0.00394418	0.278418	0.262031
Trypanosoma cruzi	aurora B kinase, putative	0.0110719	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053575	0.421497	0.40836
Echinococcus multilocularis	endophilin A3	0.00394418	0.278418	0.262031
Loa Loa (eye worm)	protein-tyrosine kinase	0.00394418	0.278418	0.262031

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 479 nM	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 after 72 hrs	ChEMBL.	19041248
IC50 (functional)	> 1000 nM	Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 after 72 hrs	ChEMBL.	19041248

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	19041248

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: CHEMBL460352

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 961013