TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 484.978 | Formula: C24H29ClN6O3
H donors: 2 H acceptors: 4 LogP: 1.85 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C[C@H](C(=O)N1CCCCC1)NC(=O)c1ccc(cc1)C(=N)N(C)C)Nc1ccc(cn1)Cl
InChi: 1S/C24H29ClN6O3/c1-30(2)22(26)16-6-8-17(9-7-16)23(33)28-19(24(34)31-12-4-3-5-13-31)14-21(32)29-20-11-10-18(25)15-27-20/h6-11,15,19,26H,3-5,12-14H2,1-2H3,(H,28,33)(H,27,29,32)/t19-/m1/s1
InChiKey: FJDQJAPBVNYPKX-LJQANCHMSA-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
Onchocerca volvulus		0.0335	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0335	1	1
Echinococcus multilocularis	protein dispatched 1	0.0106	0.2289	0.2289
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Schistosoma mansoni	laminin gamma-3 chain	0.0108	0.2379	0.2379
Giardia lamblia	Fructose-bisphosphate aldolase	0.0304	0.8959	1
Echinococcus granulosus	protein jagged 1	0.0108	0.2379	0.2379
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0486	0.0443
Loa Loa (eye worm)	blistered cuticle protein 3	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Onchocerca volvulus		0.0108	0.2379	0.199
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Brugia malayi	Animal haem peroxidase family protein	0.0335	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0335	1	1
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0486	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Echinococcus granulosus	expressed conserved protein	0.0203	0.5544	0.5544
Brugia malayi	Animal haem peroxidase family protein	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0335	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0216	0.5983	0.5983
Echinococcus granulosus	neurogenic locus notch protein	0.0108	0.2379	0.2379
Echinococcus granulosus	delta-like protein 1	0.0108	0.2379	0.2379
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0039	0.0045	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Echinococcus multilocularis	protein jagged 2	0.0108	0.2379	0.2379
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0216	0.5983	0.6678
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Brugia malayi	Cadherin domain containing protein	0.0108	0.2379	0.2379
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0486	0.5
Echinococcus multilocularis	neurogenic locus protein delta	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Echinococcus granulosus	fibropellin Ia	0.0108	0.2379	0.2379
Plasmodium falciparum	acyl-CoA synthetase	0.0039	0.0045	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0052	0.0486	0.0542
Brugia malayi	GCC2 and GCC3 family protein	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0109	0.2409	0.2374
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0108	0.2379	0.2379
Echinococcus multilocularis	protein jagged 1	0.0108	0.2379	0.2379
Echinococcus granulosus	peroxidasin	0.0335	1	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0093	0.185	0.185
Loa Loa (eye worm)	notch protein	0.0108	0.2379	0.2345
Echinococcus multilocularis	protein jagged 1	0.0108	0.2379	0.2379
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Echinococcus granulosus	neural cadherin	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Schistosoma mansoni	hypothetical protein	0.0089	0.1738	0.1738
Brugia malayi	Cadherin domain containing protein	0.0108	0.2379	0.2379
Echinococcus granulosus	sterol regulatory element binding protein	0.0093	0.185	0.185
Onchocerca volvulus	Neurogenic locus notch homolog	0.0108	0.2379	0.199
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0149	0.3733	1
Echinococcus granulosus	neurogenic locus protein delta	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Brugia malayi	Animal haem peroxidase family protein	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Echinococcus multilocularis	notch	0.0108	0.2379	0.2379
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Echinococcus granulosus	Niemann Pick C1 protein	0.0308	0.909	0.909
Echinococcus granulosus	neurogenic locus notch protein 4	0.0108	0.2379	0.2379
Schistosoma mansoni	patched 1	0.0093	0.185	0.185
Echinococcus multilocularis	Niemann Pick C1 protein	0.0216	0.5983	0.5983
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0052	0.0486	0.1195
Onchocerca volvulus		0.0108	0.2379	0.199
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0113	0.2549	0.2515
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0109	0.2409	0.2374
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.8959	1
Echinococcus multilocularis	neural cadherin	0.0108	0.2379	0.2379
Onchocerca volvulus	Slit protein homolog	0.0108	0.2379	0.199
Loa Loa (eye worm)	Notch2	0.0108	0.2379	0.2345
Onchocerca volvulus		0.0108	0.2379	0.199
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0304	0.8959	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0486	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Brugia malayi	Delta serrate ligand family protein	0.0108	0.2379	0.2379
Echinococcus granulosus	protein jagged 2	0.0108	0.2379	0.2379
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Echinococcus multilocularis	peroxidasin	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0486	0.5
Echinococcus granulosus	protein jagged 2	0.0108	0.2379	0.2379
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0052	0.0486	0.1195
Echinococcus multilocularis	neurogenic locus notch protein	0.0108	0.2379	0.2379
Plasmodium vivax	acyl-CoA synthetase, putative	0.0039	0.0045	0.5
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0486	0.0486
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Treponema pallidum	fructose-bisphosphate aldolase	0.0304	0.8959	0.5
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Echinococcus granulosus	protein jagged 1	0.0108	0.2379	0.2379
Onchocerca volvulus		0.0335	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Brugia malayi	Calcium binding EGF domain containing protein	0.0108	0.2379	0.2379
Toxoplasma gondii	EGF family domain-containing protein	0.0108	0.2379	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0335	1	1
Onchocerca volvulus		0.0108	0.2379	0.199
Onchocerca volvulus	Putative cubilin	0.0108	0.2379	0.199
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0149	0.3733	1
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Brugia malayi	Niemann-Pick C1 protein precursor	0.0216	0.5983	0.5983
Echinococcus multilocularis	protein patched	0.0093	0.185	0.185
Schistosoma mansoni	hypothetical protein	0.0089	0.1738	0.1738
Schistosoma mansoni	peroxidasin	0.0335	1	1
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Schistosoma mansoni	hypothetical protein	0.0075	0.1249	0.1249
Echinococcus multilocularis	Niemann Pick C1 protein	0.0308	0.909	0.909
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0486	0.1195
Onchocerca volvulus	Peroxidase homolog	0.0335	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0093	0.185	0.1813
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0109	0.2409	0.2409
Brugia malayi	CHE-14 protein	0.0093	0.185	0.185
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Schistosoma mansoni	hypothetical protein	0.0089	0.1738	0.1738
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0109	0.2409	0.2409
Loa Loa (eye worm)	hypothetical protein	0.0216	0.5983	0.5965
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Schistosoma mansoni	peroxidasin	0.0335	1	1
Echinococcus multilocularis	fibropellin Ia	0.0108	0.2379	0.2379
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0486	0.0486
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Echinococcus granulosus	neurogenic locus notch protein	0.0108	0.2379	0.2379
Onchocerca volvulus	Peroxidase homolog	0.0335	1	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0052	0.0486	0.1195
Echinococcus granulosus	slit 2 protein	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Mycobacterium ulcerans	hypothetical protein	0.0052	0.0486	0.1195
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0219	0.6095	0.6095
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0052	0.0486	0.1195
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Onchocerca volvulus	Dual oxidase homolog	0.0335	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0108	0.2379	0.2379
Onchocerca volvulus		0.0108	0.2379	0.199
Entamoeba histolytica	acyl-coA synthetase, putative	0.0052	0.0486	0.0542
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Echinococcus granulosus	Protein patched homolog 1	0.0093	0.185	0.185
Echinococcus multilocularis	slit 2 protein	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Brugia malayi	Animal haem peroxidase family protein	0.0335	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0052	0.0486	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0052	0.0486	0.0542
Echinococcus granulosus	notch	0.0108	0.2379	0.2379
Brugia malayi	Muscle positioning protein 4	0.0108	0.2379	0.2379
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0486	0.1195
Onchocerca volvulus	Peroxidasin homolog	0.0335	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.1249	0.1249
Brugia malayi	Blistered cuticle protein 3	0.0335	1	1
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Schistosoma mansoni	septate junction protein	0.0108	0.2379	0.2379
Onchocerca volvulus		0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Brugia malayi	notch-like transmembrane receptor	0.0108	0.2379	0.2379
Brugia malayi	Calcium binding EGF domain containing protein	0.0108	0.2379	0.2379
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Brugia malayi	AMP-binding enzyme family protein	0.0052	0.0486	0.0486
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0304	0.8959	1
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Schistosoma mansoni	cell polarity protein	0.0108	0.2379	0.2379
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0486	0.1195
Schistosoma mansoni	slit	0.0108	0.2379	0.2379
Loa Loa (eye worm)	hypothetical protein	0.0335	1	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0052	0.0486	0.1195
Loa Loa (eye worm)	animal heme peroxidase	0.0335	1	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1249	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0108	0.2379	0.199
Echinococcus multilocularis	neurogenic locus protein delta	0.0108	0.2379	0.2379
Schistosoma mansoni	hypothetical protein	0.0089	0.1738	0.1738
Brugia malayi	Peroxidasin	0.0335	1	1
Schistosoma mansoni	notch	0.0108	0.2379	0.2379
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0093	0.185	0.1813
Schistosoma mansoni	hypothetical protein	0.0108	0.2379	0.2379
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0486	0.1195
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Loa Loa (eye worm)	hypothetical protein	0.0108	0.2379	0.2345
Echinococcus multilocularis	expressed conserved protein	0.0203	0.5544	0.5544
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0149	0.3733	1
Brugia malayi	EGF-like domain containing protein	0.0108	0.2379	0.2379
Brugia malayi	Calcium binding EGF domain containing protein	0.0108	0.2379	0.2379
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0108	0.2379	0.2379

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 12 nM	In vitro inhibitory activity against Factor Xa	ChEMBL.	15225723

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 324124