TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.427 | Formula: C21H23N3O
H donors: 2 H acceptors: 1 LogP: 3.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N1CCC(CC1)c1[nH]nc(c1)c1ccc(cc1)OCc1ccccc1
InChi: 1S/C21H23N3O/c1-2-4-16(5-3-1)15-25-19-8-6-17(7-9-19)20-14-21(24-23-20)18-10-12-22-13-11-18/h1-9,14,18,22H,10-13,15H2,(H,23,24)
InChiKey: DZMLWDRXHPVPGK-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
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.014	0.0139	0.0131
Loa Loa (eye worm)	hypothetical protein	0.014	0.0139	0.0139
Onchocerca volvulus		0.014	0.0139	0.0651
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.1598	0.2139	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.014	0.0139	0.5
Leishmania major	hypothetical protein, unknown function,protein, unknown function	0.0354	0.0432	0.1942
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Leishmania major	hypothetical protein, conserved	0.014	0.0139	0.0557
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0054	0.0021	0.0483
Toxoplasma gondii	dgat2l1-prov protein	0.1598	0.2139	1
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.7327	1	1
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0042	0.0033
Loa Loa (eye worm)	hypothetical protein	0.014	0.0139	0.0139
Brugia malayi	MBOAT family protein	0.014	0.0139	0.0139
Trypanosoma brucei	glycerol uptake protein, putative	0.014	0.0139	0.0557
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Onchocerca volvulus		0.1598	0.2139	1
Brugia malayi	Glycosylation related protein 12, isoform	0.0162	0.0169	0.0169
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0009	0.0009
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Trypanosoma cruzi	GUP1, putative	0.014	0.0139	0.0557
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.014	0.0139	0.0131
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.0139	0.3175
Brugia malayi	MBOAT family protein	0.014	0.0139	0.0139
Echinococcus granulosus	o acyltransferase membrane bound domain	0.014	0.0139	0.0131
Echinococcus multilocularis	chromobox protein 1	0.0069	0.0042	0.0033
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.0139	0.3175
Loa Loa (eye worm)	hypothetical protein	0.0477	0.0601	0.0601
Trichomonas vaginalis	transmembrane protein nessy, putative	0.014	0.0139	0.3175
Echinococcus multilocularis	sterol O acyltransferase 1	0.014	0.0139	0.0131
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.014	0.0139	0.0131
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.0247	0.5624
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.1598	0.2139	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.014	0.0139	0.0557
Leishmania major	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.014	0.0139	0.0131
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.7327	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0042	0.0952
Loa Loa (eye worm)	hypothetical protein	0.0694	0.0899	0.0899
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.014	0.0139	0.0131
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Brugia malayi	MBOAT family protein	0.014	0.0139	0.0139
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.014	0.0139	0.0131
Entamoeba histolytica	hypothetical protein	0.014	0.0139	0.5
Entamoeba histolytica	vacuolar protein sorting 26	0.014	0.0139	0.5
Toxoplasma gondii	hypothetical protein	0.014	0.0139	0.0554
Brugia malayi	diacylglycerol acyltransferase family protein	0.1598	0.2139	0.2139
Loa Loa (eye worm)	hypothetical protein	0.014	0.0139	0.0139
Loa Loa (eye worm)	hypothetical protein	0.014	0.0139	0.0139
Toxoplasma gondii	mono- or diacylglycerol acyltransferase	0.0354	0.0432	0.1942
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0004	0.0019
Loa Loa (eye worm)	MBOAT family protein	0.014	0.0139	0.0139
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0834	0.1091	0.1084
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.014	0.0139	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.0258	1
Leishmania major	glycerol uptake protein, putative	0.014	0.0139	0.0557
Loa Loa (eye worm)	hypothetical protein	0.0162	0.0169	0.0169
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.0139	0.3175
Brugia malayi	MBOAT family protein	0.014	0.0139	0.0139
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0834	0.1091	0.1084
Brugia malayi	MBOAT family protein	0.014	0.0139	0.0139
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0834	0.1091	1
Schistosoma mansoni	methionine-tRNA synthetase	0.0054	0.0021	0.0013
Echinococcus granulosus	o acyltransferase membrane bound domain	0.014	0.0139	0.0131
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.0042	0.0042
Toxoplasma gondii	hypothetical protein	0.014	0.0139	0.0557
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.0042	0.0952
Treponema pallidum	alginate O-acetylation protein (algI)	0.014	0.0139	0.5
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.014	0.0139	0.0131
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.014	0.0139	0.0131
Trypanosoma brucei	glycerol uptake protein, putative	0.014	0.0139	0.0557
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.014	0.0139	0.0131
Trypanosoma cruzi	glycerol uptake protein, putative	0.014	0.0139	0.0557
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0834	0.1091	0.5053
Loa Loa (eye worm)	hhat protein	0.014	0.0139	0.0139
Schistosoma mansoni	alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase	0.0477	0.0601	0.0593
Toxoplasma gondii	diacylglycerol acyltransferase	0.0354	0.0432	0.1942
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.014	0.0139	0.5
Echinococcus granulosus	methionine tRNA synthetase	0.0054	0.0021	0.0013
Brugia malayi	GNT-I family protein	0.0477	0.0601	0.0601
Loa Loa (eye worm)	hhat protein	0.014	0.0139	0.0139
Trypanosoma cruzi	GUP1, putative	0.014	0.0139	0.0557
Schistosoma mansoni	hypothetical protein	0.014	0.0139	0.0131
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0834	0.1091	0.1091
Leishmania major	glycerol uptake protein, putative	0.014	0.0139	0.0557
Giardia lamblia	Methionyl-tRNA synthetase	0.0054	0.0021	0.5
Leishmania major	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.014	0.0139	0.0131
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Brugia malayi	methionyl-tRNA synthetase	0.0054	0.0021	0.0021
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.014	0.0139	0.0131
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Brugia malayi	diacylglycerol acyltransferase	0.0834	0.1091	0.1091
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.1598	0.2139	0.2132
Toxoplasma gondii	Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	0.0162	0.0169	0.0697
Loa Loa (eye worm)	MBOAT family protein	0.014	0.0139	0.0139
Leishmania major	glycerol uptake protein, putative	0.014	0.0139	0.0557
Trypanosoma cruzi	glycerol uptake protein, putative	0.014	0.0139	0.0557
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.014	0.0139	0.0131
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0009	0.0009
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0354	0.0432	0.0424
Schistosoma mansoni	sterol O-acyltransferase 1	0.014	0.0139	0.0131
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0004	0.0092
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0834	0.1091	1
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0354	0.0432	0.0424
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0054	0.0021	0.0021
Leishmania major	glycerol uptake protein, putative	0.014	0.0139	0.0557
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Loa Loa (eye worm)	hypothetical protein	0.7327	1	1
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.014	0.0139	0.0131
Echinococcus granulosus	chromobox protein 1	0.0069	0.0042	0.0033
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.1598	0.2139	0.2139
Echinococcus granulosus	sterol O acyltransferase 1	0.014	0.0139	0.0131
Echinococcus granulosus	chromobox protein 1	0.0069	0.0042	0.0033
Schistosoma mansoni	chromobox protein	0.0069	0.0042	0.0033
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.0354	0.0432	0.1942
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.1598	0.2139	1
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.7327	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0358	0.0438	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.014	0.0139	0.0131
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.014	0.0139	0.0131
Schistosoma mansoni	chromobox protein	0.0069	0.0042	0.0033
Echinococcus multilocularis	alpha 1,3 mannosyl glycoprotein	0.0477	0.0601	0.0593
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0004	0.0092
Leishmania major	glycerol uptake protein, putative	0.014	0.0139	0.0557
Echinococcus multilocularis	methionine tRNA synthetase	0.0054	0.0021	0.0013
Entamoeba histolytica	hypothetical protein, conserved	0.014	0.0139	0.5
Brugia malayi	Heterochromatin protein 1	0.0069	0.0042	0.0042
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.014	0.0139	0.0139
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.014	0.0139	0.0131
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0834	0.1091	0.5053
Trichomonas vaginalis	porcupine, putative	0.014	0.0139	0.3175
Brugia malayi	Hhat protein	0.014	0.0139	0.0139
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0834	0.1091	0.1084
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.014	0.0139	0.0131
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0054	0.0021	0.5
Schistosoma mansoni	zinc finger protein	0.014	0.0139	0.0131
Echinococcus granulosus	alpha 13 mannosyl glycoprotein	0.0477	0.0601	0.0593
Mycobacterium ulcerans	hypothetical protein	0.0354	0.0432	1
Leishmania major	diacylglycerol acyltransferase, putative	0.1598	0.2139	1
Loa Loa (eye worm)	MBOAT family protein	0.014	0.0139	0.0139
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0054	0.0021	0.5
Schistosoma mansoni	hypothetical protein	0.0354	0.0432	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0477	0.0601	0.0601

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 128 ug ml-1	Inhibitory activity against E. coli DNA gyrase	ChEMBL.	15125947
IC50 (binding)	= 128 ug ml-1	Inhibitory activity against E. coli DNA topoisomerase IV	ChEMBL.	15125947
IC50 (functional)	= 128 ug ml-1	Iinhibitory activity against Staphylococcus aureus DNA gyrase	ChEMBL.	15214796
IC50 (functional)	= 128 ug ml-1	Iinhibitory activity against Staphylococcus aureus DNA topoisomerase IV	ChEMBL.	15214796
IC50 (functional)	> 128 ug ml-1	Iinhibitory activity against Escherichia coli DNA gyrase	ChEMBL.	15214796
IC50 (functional)	= 128 ug ml-1	Iinhibitory activity against Escherichia coli DNA topoisomerase IV	ChEMBL.	15214796
IC50 (binding)	= 128 ug ml-1	Inhibitory activity against E. coli DNA gyrase	ChEMBL.	15125947
IC50 (functional)	> 128 ug ml-1	Iinhibitory activity against Escherichia coli DNA gyrase	ChEMBL.	15214796
IC50 (binding)	= 200 ug ml-1	Inhibitory activity against human DNA topoisomerase II	ChEMBL.	15125947
IC50 (functional)	= 200 ug ml-1	Iinhibitory activity against human DNA topoisomerase II	ChEMBL.	15214796
IC50 (binding)	= 200 ug ml-1	Inhibitory activity against human DNA topoisomerase II	ChEMBL.	15125947
IC50 (functional)	= 1.95 uM	DNDI	DNDI.	No reference
IC50	> 10.42 uM	DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells.	ChEMBL.	No reference
MIC (functional)	= 64 ug ml-1	Inhibitory activity against Staphylococcus aureus FDA 209P	ChEMBL.	15125947
MIC (functional)	= 64 ug ml-1	Inhibitory activity against Staphylococcus aureus KMP9	ChEMBL.	15125947
MIC (functional)	= 64 ug ml-1	Inhibitory activity against Enterococcus faecalis ATCC 29212	ChEMBL.	15125947
MIC (functional)	= 64 ug ml-1	Inhibitory activity against Enterococcus faecalis KU 1777	ChEMBL.	15125947
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus aureus FDA 209P	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus aureus KMP9 (MRSA)	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Escherichia coli K 901	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus aureus RN4220	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus aureus N175	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus pneumoniae ATCC49619	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Staphylococcus pneumoniae KT2524 (PRSP)	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Enterococcus faecalis ATCC29212	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Enterococcus faecalis KU1777 (VRE)	ChEMBL.	15214796
MIC (functional)	= 64 ug ml-1	Antibacterial activity against Escherichia coli K 901	ChEMBL.	15214796
MIC (functional)	= 128 ug ml-1	Antibacterial activity against Escherichia coli NIHJ JC-2	ChEMBL.	15214796
MIC (functional)	= 128 ug ml-1	Antibacterial activity against Escherichia coli NIHJ JC-2	ChEMBL.	15214796

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense
Homo sapiens	ChEMBL23

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: CHEMBL330372

Bibliographic References

2 literature references were 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 159422