TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.991 | Formula: C28H25ClN6O
H donors: 4 H acceptors: 2 LogP: 5.29 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C[n+]1ccc(cc1)Nc1ccc(cc1)NC(=O)c1ccc(cc1)Nc1ccnc2c1cc(N)cc2.[Cl-]
InChi: 1S/C28H24N6O.ClH/c1-34-16-13-24(14-17-34)31-21-7-9-23(10-8-21)33-28(35)19-2-5-22(6-3-19)32-27-12-15-30-26-11-4-20(29)18-25(26)27;/h2-18H,29H2,1H3,(H2,30,32,33,35);1H
InChiKey: POPVTJSAMYWYNF-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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0296	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0041	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0249	1	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0296	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0736	0.0719
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0041	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0296	0.0278
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0296	0.0278
Entamoeba histolytica	hypothetical protein	0.0075	0.2517	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0296	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0296	1
Brugia malayi	hypothetical protein	0.0075	0.2517	0.2503
Schistosoma mansoni	hypothetical protein	0.0034	0.0736	0.1109
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1406	0.139
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0296	0.0278
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0041	0.139
Echinococcus multilocularis	geminin	0.0167	0.6485	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0296	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2517	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0296	0.5
Onchocerca volvulus		0.0023	0.0296	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.2517	0.3863
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0041	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0041	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0041	0.0023
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1406	0.139
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0296	0.0278
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0296	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0296	1
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.2517	0.3863
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0296	0.0278
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.2517	0.3863
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0296	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0296	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0296	0.5
Entamoeba histolytica	hypothetical protein	0.0075	0.2517	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0041	0.0023
Schistosoma mansoni	hypothetical protein	0.0075	0.2517	0.3863
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0296	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0041	0.0023
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0296	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0736	0.0719
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0041	0.0023
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.1406	0.139
Schistosoma mansoni	hypothetical protein	0.0167	0.6485	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1406	0.139
Echinococcus granulosus	geminin	0.0167	0.6485	1
Entamoeba histolytica	hypothetical protein	0.0075	0.2517	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0249	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0296	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0296	1
Schistosoma mansoni	hypothetical protein	0.0167	0.6485	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0296	0.0278

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 0 %	Inhibition of DNMT1 in human HCT116 cells at 5 uM after 24 hrs by Western blot analysis relative to control	ChEMBL.	23639684
TD50 (functional)	= 50 uM	Cytotoxicity against human HCT116 cells assessed as viability	ChEMBL.	23639684

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: CHEMBL2385830

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 1780108