TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.021 | Formula: C26H34ClN3O
H donors: 1 H acceptors: 1 LogP: 6.14 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1Nc2ccccc2C(N1C1CCN(CC1)CC1CCCCC1)c1ccccc1.Cl
InChi: 1S/C26H33N3O.ClH/c30-26-27-24-14-8-7-13-23(24)25(21-11-5-2-6-12-21)29(26)22-15-17-28(18-16-22)19-20-9-3-1-4-10-20;/h2,5-8,11-14,20,22,25H,1,3-4,9-10,15-19H2,(H,27,30);1H
InChiKey: GLYZNHMAYMEAMM-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
Treponema pallidum	alginate O-acetylation protein (algI)	0.0898	0.2218	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0898	0.2218	0.1965
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0898	0.2218	0.059
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0016	1
Leishmania major	glycerol uptake protein, putative	0.0898	0.2218	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0898	0.2218	0.5
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.3689	0.9265	1
Brugia malayi	Hhat protein	0.0898	0.2218	0.2381
Schistosoma mansoni	sterol O-acyltransferase 1	0.398	1	1
Trypanosoma cruzi	GUP1, putative	0.0898	0.2218	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0016	1
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0898	0.2218	0.059
Brugia malayi	hypothetical protein	0.0704	0.173	0.1853
Loa Loa (eye worm)	hypothetical protein	0.2791	0.6999	0.6999
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0898	0.2218	0.1965
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0144	0.0315	0.0323
Trypanosoma cruzi	GUP1, putative	0.0898	0.2218	0.5
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0898	0.2218	0.2218
Schistosoma mansoni	zinc finger protein	0.0898	0.2218	0.1965
Loa Loa (eye worm)	hypothetical protein	0.3082	0.7734	0.7734
Trichomonas vaginalis	conserved hypothetical protein	0.0898	0.2218	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0898	0.2218	0.2218
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0898	0.2218	0.059
Trypanosoma cruzi	glycerol uptake protein, putative	0.0898	0.2218	0.5
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0898	0.2218	0.1965
Brugia malayi	MBOAT family protein	0.0898	0.2218	0.2381
Brugia malayi	MBOAT family protein	0.0898	0.2218	0.2381
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.3689	0.9265	0.9111
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0898	0.2218	0.059
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0898	0.2218	0.059
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0898	0.2218	1
Loa Loa (eye worm)	hypothetical protein	0.398	1	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0898	0.2218	1
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0898	0.2218	0.059
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.3689	0.9265	0.9265
Loa Loa (eye worm)	hhat protein	0.0898	0.2218	0.2218
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0016	1
Brugia malayi	MBOAT family protein	0.0898	0.2218	0.2381
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0898	0.2218	0.5
Brugia malayi	MBOAT family protein	0.0898	0.2218	0.2381
Loa Loa (eye worm)	hypothetical protein	0.0898	0.2218	0.2218
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0016	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0898	0.2218	0.059
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0898	0.2218	0.1965
Trichomonas vaginalis	conserved hypothetical protein	0.0898	0.2218	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0016	0.5
Leishmania major	glycerol uptake protein, putative	0.0898	0.2218	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0016	1
Entamoeba histolytica	vacuolar protein sorting 26	0.0898	0.2218	1
Leishmania major	hypothetical protein, conserved	0.0898	0.2218	1
Onchocerca volvulus		0.0898	0.2218	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0016	1
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0898	0.2218	0.1965
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0016	1
Schistosoma mansoni	hypothetical protein	0.0898	0.2218	0.1965
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0898	0.2218	0.059
Brugia malayi	diacylglycerol acyltransferase	0.3689	0.9265	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0898	0.2218	0.059
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0016	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.3689	0.9265	1
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0898	0.2218	0.059
Leishmania major	glycerol uptake protein, putative	0.0898	0.2218	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0016	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0898	0.2218	0.5
Onchocerca volvulus		0.0144	0.0315	0.1356
Entamoeba histolytica	hypothetical protein	0.0898	0.2218	1
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.3689	0.9265	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0016	1
Leishmania major	glycerol uptake protein, putative	0.0898	0.2218	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0898	0.2218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0704	0.173	0.173
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0898	0.2218	0.059
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0898	0.2218	0.059
Loa Loa (eye worm)	hypothetical protein	0.0898	0.2218	0.2218
Leishmania major	glycerol uptake protein, putative	0.0898	0.2218	1
Loa Loa (eye worm)	hypothetical protein	0.0898	0.2218	0.2218
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.3689	0.9265	1
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.3689	0.9265	0.9111
Echinococcus multilocularis	sterol O acyltransferase 1	0.398	1	1
Entamoeba histolytica	hypothetical protein, conserved	0.0898	0.2218	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0898	0.2218	0.059
Loa Loa (eye worm)	MBOAT family protein	0.0898	0.2218	0.2218
Trypanosoma brucei	glycerol uptake protein, putative	0.0898	0.2218	0.5
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0016	0.0016
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0016	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0016	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0016	0.0016
Brugia malayi	MBOAT family protein	0.0898	0.2218	0.2381
Trypanosoma cruzi	glycerol uptake protein, putative	0.0898	0.2218	0.5
Loa Loa (eye worm)	hhat protein	0.0898	0.2218	0.2218
Trichomonas vaginalis	porcupine, putative	0.0898	0.2218	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0898	0.2218	0.2218
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.3689	0.9265	0.9241
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0898	0.2218	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0898	0.2218	0.059

Activities

Activity type	Activity value	Assay description	Source	Reference
IC30 (functional)	= 4 uM	Inhibitory activity against Na+/[Ca2+] exchanger after 30 min of K+ free incubation in isolated left atria from guinea pig	ChEMBL.	14505651

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: CHEMBL553510

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 1050269