TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.489 | Formula: C24H26N4O
H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCCNc1c2c(=O)nc(nc2n(c2c1cc(C)cc2)CC)c1ccccc1
InChi: 1S/C24H26N4O/c1-4-6-14-25-21-18-15-16(3)12-13-19(18)28(5-2)23-20(21)24(29)27-22(26-23)17-10-8-7-9-11-17/h7-13,15,25H,4-6,14H2,1-3H3
InChiKey: OEXGJFGAKSVAOF-UHFFFAOYSA-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
Toxoplasma gondii	hypothetical protein	0.0055	0.02	0.5138
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0057	0.0214	0.1312
Entamoeba histolytica	hypothetical protein	0.0023	0.0012	0.0403
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0087	0.0389	1
Echinococcus granulosus	geminin	0.0189	0.0984	0.6046
Brugia malayi	Importin beta-1 subunit	0.0028	0.0043	0.0501
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0161	0.082	0.4393
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0043	0.0232
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0035	0.1165
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0159	0.0851
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.003	0.0055	0.1416
Plasmodium falciparum	importin beta, putative	0.0028	0.0043	0.1111
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.03	0.1628	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0087	0.0389	0.2391
Leishmania major	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	0.163
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0035	0.019
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0012	0.0403
Schistosoma mansoni	peptidase Clp (S14 family)	0.0087	0.0389	0.2391
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0012	0.0403
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0102	0.1178
Echinococcus multilocularis	UDP N acetylglucosamine dolichyl phosphate	0.0073	0.0304	0.187
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0204	0.1256
Schistosoma mansoni	importin beta-1	0.0028	0.0043	0.0266
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0056	0.0204	0.2371
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	0.163
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0012	0.0066
Schistosoma mansoni	hypothetical protein	0.0069	0.0283	0.1736
Echinococcus granulosus	snurportin 1	0.03	0.1628	1
Echinococcus multilocularis	muscleblind protein 1	0.0169	0.0862	0.5298
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0304	0.187
Echinococcus granulosus	peptidase Clp S14 family	0.0057	0.0214	0.1312
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0035	0.1165
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0073	0.0304	0.187
Mycobacterium tuberculosis	Conserved hypothetical protein	0.018	0.0926	0.0894
Trypanosoma brucei	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	0.163
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0389	1
Wolbachia endosymbiont of Brugia malayi	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.1736	1	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0035	0.0218
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0389	0.0355
Brugia malayi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0073	0.0304	0.3529
Toxoplasma gondii	hypothetical protein	0.003	0.0055	0.1416
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0058	0.022	0.1179
Brugia malayi	Muscleblind-like protein	0.0169	0.0862	1
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0862	0.5298
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0161	0.082	0.4393
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0048	0.0159	0.0851
Brugia malayi	RNA, U transporter 1	0.008	0.0345	0.4003
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0012	0.0066
Leishmania major	mitochondrial DNA polymerase beta	0.0341	0.1867	1
Schistosoma mansoni	hypothetical protein	0.0038	0.0102	0.0624
Echinococcus multilocularis	snurportin 1	0.03	0.1628	1
Echinococcus multilocularis	dnaJ subfamily C 6	0.0069	0.0283	0.1736
Trichomonas vaginalis	protein kinase inhibitor, putative	0.0069	0.0283	0.9283
Echinococcus granulosus	dnaJ subfamily C 6	0.0069	0.0283	0.1736
Toxoplasma gondii	glycosyl transferase, group 4 family protein	0.0073	0.0304	0.7818
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0043	0.0266
Brugia malayi	Probable ClpP-like protease	0.0087	0.0389	0.4514
Entamoeba histolytica	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	1
Schistosoma mansoni	hypothetical protein	0.0189	0.0984	0.6046
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0035	0.019
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0035	0.0411
Echinococcus granulosus	muscleblind protein	0.0169	0.0862	0.5298
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	0.1867	1
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0043	0.1111
Schistosoma mansoni	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase	0.0073	0.0304	0.187
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0389	0.091
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0102	0.0624
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0035	0.1165
Trypanosoma cruzi	UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	0.163
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0057	0.0214	0.0179
Onchocerca volvulus		0.0073	0.0304	1
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0043	0.0266
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0056	0.0204	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0862	0.5298
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0389	0.2391
Trichomonas vaginalis	glucosaminephosphotransferase, putative	0.0073	0.0304	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0048	0.0159	0.0851
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0161	0.082	0.4393
Schistosoma mansoni	hypothetical protein	0.03	0.1628	1
Mycobacterium ulcerans	hypothetical protein	0.018	0.0926	0.0894
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0035	0.0218
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0048	0.0159	0.0851
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0043	0.1111
Treponema pallidum	phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY)	0.066	0.3726	1
Echinococcus granulosus	UDP N acetylglucosamine dolichyl phosphate	0.0073	0.0304	0.187
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0389	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0043	0.0232
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.003	0.0055	0.1416
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0035	0.0411
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0087	0.0389	0.0355
Loa Loa (eye worm)	DnaJ domain-containing protein	0.0069	0.0283	0.1736
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0057	0.0214	0.0179
Plasmodium falciparum	UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative	0.0073	0.0304	0.7818
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0087	0.0389	1
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.003	0.0055	0.002
Mycobacterium tuberculosis	Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX	0.1736	1	1
Echinococcus multilocularis	muscleblind protein	0.0169	0.0862	0.5298
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0043	0.0266
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0087	0.0389	0.2391
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0056	0.0204	0.2371
Giardia lamblia	UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase	0.0073	0.0304	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0035	0.0218
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0341	0.1867	1
Plasmodium vivax	N-acetylglucosamine-1-phosphate transferase, putative	0.0073	0.0304	0.7818
Mycobacterium ulcerans	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.1736	1	1
Chlamydia trachomatis	phospho-N-acetylmuramoyl-pentapeptide-transferase	0.066	0.3726	1
Brugia malayi	DnaJ domain containing protein	0.0069	0.0283	0.3276
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0057	0.0214	0.0179
Mycobacterium ulcerans	undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe	0.0073	0.0304	0.027
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0012	0.0403
Schistosoma mansoni	hypothetical protein	0.0189	0.0984	0.6046
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0035	0.019
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0341	0.1867	1
Echinococcus multilocularis	geminin	0.0189	0.0984	0.6046
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0035	0.0411
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0087	0.0389	0.0355

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.6 ug ml-1	Growth inhibition of human KB cells by MTT method	ChEMBL.	18819815
IC50 (functional)	= 8.9 ug ml-1	Growth inhibition of human CCRF-HSB-2 cells by MTT method	ChEMBL.	18819815

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18819815

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: CHEMBL484212

Bibliographic References

No literature references available for this target.

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Detailed information for compound 982836