TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.874 | Formula: C28H27Cl3F3NO
H donors: 1 H acceptors: 1 LogP: 8.31 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)C(c1ccc(cc1)Cl)CCCN1CCC(CC1)(O)c1ccc(c(c1)C(F)(F)F)Cl
InChi: 1S/C28H27Cl3F3NO/c29-22-8-3-19(4-9-22)24(20-5-10-23(30)11-6-20)2-1-15-35-16-13-27(36,14-17-35)21-7-12-26(31)25(18-21)28(32,33)34/h3-12,18,24,36H,1-2,13-17H2
InChiKey: AJXQHQPJSCMSFK-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 tuberculosis	Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase)	0.0056	0.007	0.0978
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0301	0.0833	0.0828
Leishmania major	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0163	0.2616
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.032	0.0314
Brugia malayi	GNT-I family protein	0.0326	0.091	0.091
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0509	0.1479	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0136	0.032	0.032
Schistosoma mansoni	methionine-tRNA synthetase	0.0056	0.007	0.007
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0086	0.0163	0.0157
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0163	0.0157
Brugia malayi	beta-lactamase	0.0036	0.001	0.001
Schistosoma mansoni	hypothetical protein	0.0086	0.0163	0.0163
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0163	0.0157
Schistosoma mansoni	hypothetical protein	0.0035	0.0006	0.0006
Loa Loa (eye worm)	tyrosyl-tRNA synthetase	0.0034	0.0004	0.0004
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Trypanosoma cruzi	methionyl-tRNA synthetase, putative	0.0056	0.007	0.0667
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0086	0.0163	0.0157
Leishmania major	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Trypanosoma cruzi	GUP1, putative	0.0086	0.0163	0.1703
Echinococcus multilocularis	methionine tRNA synthetase	0.0056	0.007	0.0064
Schistosoma mansoni	alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase	0.0326	0.091	0.091
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0048	0.0048
Onchocerca volvulus		0.0036	0.001	0.007
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0163	0.0163
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.001	0.001
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0326	0.091	0.091
Loa Loa (eye worm)	methionyl-tRNA synthetase	0.0056	0.007	0.007
Leishmania major	methionyl-tRNA synthetase, putative	0.0056	0.007	0.0667
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.0325	0.0906	1
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0163	0.0157
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0163	1
Entamoeba histolytica	vacuolar protein sorting 26	0.0086	0.0163	1
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0325	0.0906	1
Giardia lamblia	Methionyl-tRNA synthetase	0.0056	0.007	0.5
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0086	0.0163	0.0157
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0163	1
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0072	0.012	0.012
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0325	0.0906	0.0906
Trichomonas vaginalis	methionine-tRNA synthetase, putative	0.0056	0.007	0.1025
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0163	0.2616
Brugia malayi	beta-lactamase family protein	0.0036	0.001	0.001
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Toxoplasma gondii	hypothetical protein	0.0087	0.0169	0.1079
Loa Loa (eye worm)	hypothetical protein	0.0326	0.091	0.091
Toxoplasma gondii	hypothetical protein	0.0086	0.0163	0.1039
Trypanosoma cruzi	GUP1, putative	0.0086	0.0163	0.1703
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Toxoplasma gondii	dgat2l1-prov protein	0.0325	0.0906	0.6098
Onchocerca volvulus		0.0086	0.0163	0.1761
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0325	0.0906	1
Brugia malayi	Hhat protein	0.0086	0.0163	0.0163
Trypanosoma brucei	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.001	0.001
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0086	0.0163	0.2616
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0006	0.0006
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0509	0.1479	1
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Toxoplasma gondii	methionyl-tRNA synthetase	0.0056	0.007	0.0407
Leishmania major	diacylglycerol acyltransferase, putative	0.0325	0.0906	1
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Leishmania major	hypothetical protein, unknown function,protein, unknown function	0.0072	0.012	0.123
Echinococcus granulosus	alpha 16 mannosyl glycoprotein	0.3251	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0048	0.0048
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.032	0.032
Schistosoma mansoni	hypothetical protein	0.0072	0.012	0.012
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0163	0.0163
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0509	0.1479	0.1474
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0163	0.0163
Mycobacterium ulcerans	hypothetical protein	0.0072	0.012	1
Brugia malayi	diacylglycerol acyltransferase	0.0509	0.1479	0.1479
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.032	0.032
Echinococcus multilocularis	alpha 1,6 mannosyl glycoprotein	0.3251	1	1
Brugia malayi	MBOAT family protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	pax transcription factor protein 2	0.0234	0.0625	0.0625
Toxoplasma gondii	diacylglycerol acyltransferase	0.0072	0.012	0.075
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0325	0.0906	0.0906
Brugia malayi	MBOAT family protein	0.0086	0.0163	0.0163
Toxoplasma gondii	mono- or diacylglycerol acyltransferase	0.0072	0.012	0.075
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0086	0.0163	0.0157
Trypanosoma brucei	methionyl-tRNA synthetase, putative	0.0056	0.007	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0111	0.024	0.024
Echinococcus granulosus	methionine tRNA synthetase	0.0056	0.007	0.0064
Leishmania major	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Onchocerca volvulus		0.0036	0.001	0.007
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0086	0.0163	0.0157
Trypanosoma cruzi	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Brugia malayi	methionyl-tRNA synthetase	0.0056	0.007	0.007
Trichomonas vaginalis	porcupine, putative	0.0086	0.0163	0.2616
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Mycobacterium ulcerans	methionyl-tRNA synthetase	0.0056	0.007	0.5425
Toxoplasma gondii	Alpha-1,3-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	0.0111	0.024	0.1567
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0509	0.1479	0.1479
Echinococcus granulosus	zinc finger transcription factor gli2	0.0301	0.0833	0.0828
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0163	0.0163
Trichomonas vaginalis	conserved hypothetical protein	0.0086	0.0163	0.2616
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0086	0.0163	0.0157
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0163	0.0157
Brugia malayi	MBOAT family protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0048	0.0048
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0086	0.0163	0.0163
Brugia malayi	beta-lactamase family protein	0.0036	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Plasmodium vivax	methionine--tRNA ligase, putative	0.0056	0.007	0.0407
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0086	0.0163	1
Onchocerca volvulus		0.0325	0.0906	1
Brugia malayi	Zinc finger, C2H2 type family protein	0.0301	0.0833	0.0833
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.001	0.001
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.001	0.0005
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0086	0.0163	0.0163
Loa Loa (eye worm)	beta-lactamase	0.0036	0.001	0.001
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0086	0.0163	0.0157
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0509	0.1479	1
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0163	0.0163
Brugia malayi	Pax transcription factor protein 2	0.0234	0.0625	0.0625
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.032	0.0314
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0509	0.1479	0.1479
Wolbachia endosymbiont of Brugia malayi	methionyl-tRNA synthetase	0.0056	0.007	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0086	0.0163	1
Schistosoma mansoni	beta-12-n-acetylglucosaminyltransferase II	0.3251	1	1
Loa Loa (eye worm)	zinc finger protein	0.0301	0.0833	0.0833
Brugia malayi	Glycosylation related protein 12, isoform	0.0111	0.024	0.024
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0136	0.032	0.032
Brugia malayi	hypothetical protein	0.0035	0.0006	0.0006
Echinococcus granulosus	alpha 13 mannosyl glycoprotein	0.0326	0.091	0.0905
Brugia malayi	MBOAT family protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0048	0.0048
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0086	0.0163	0.0157
Trichomonas vaginalis	conserved hypothetical protein	0.0137	0.0321	0.5339
Leishmania major	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Schistosoma mansoni	diacylglycerol O-acyltransferase	0.0072	0.012	0.012
Echinococcus multilocularis	alpha 1,3 mannosyl glycoprotein	0.0326	0.091	0.0905
Leishmania major	hypothetical protein, conserved	0.0086	0.0163	0.1703
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0086	0.0163	0.0163
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0086	0.0163	0.0163
Leishmania major	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.001	0.001
Leishmania major	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Echinococcus granulosus	sterol O acyltransferase 1	0.0086	0.0163	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0163	0.0163
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.001	0.0005
Loa Loa (eye worm)	hhat protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0163	0.0163
Treponema pallidum	alginate O-acetylation protein (algI)	0.0086	0.0163	0.5
Schistosoma mansoni	sterol O-acyltransferase 1	0.0086	0.0163	0.0163
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0136	0.032	0.0314
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0509	0.1479	0.1474
Onchocerca volvulus		0.0234	0.0625	0.6888
Brugia malayi	diacylglycerol acyltransferase family protein	0.0325	0.0906	0.0906
Trypanosoma cruzi	diacylglycerol acyltransferase, putative	0.0072	0.012	0.123
Loa Loa (eye worm)	hypothetical protein	0.3251	1	1
Echinococcus multilocularis	sterol O acyltransferase 1	0.0086	0.0163	0.0157
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0136	0.032	0.032
Trypanosoma brucei	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Leishmania major	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Schistosoma mansoni	zinc finger protein	0.0086	0.0163	0.0163
Entamoeba histolytica	hypothetical protein	0.0086	0.0163	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.0621	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0086	0.0163	0.1703
Brugia malayi	MBOAT family protein	0.0086	0.0163	0.0163
Trichomonas vaginalis	conserved hypothetical protein	0.0224	0.0593	1
Loa Loa (eye worm)	MBOAT family protein	0.0086	0.0163	0.0163
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0509	0.1479	1
Loa Loa (eye worm)	hhat protein	0.0086	0.0163	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0424	0.1213	0.1213
Onchocerca volvulus		0.0036	0.001	0.007
Mycobacterium leprae	Probable methionyl-tRNA synthase MetS	0.0056	0.007	1
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0086	0.0163	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0036	0.001	0.001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0136	0.032	0.0314
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0086	0.0163	0.0157

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.4 uM	Induction of autophagy in human H4 cells expressing LC3 using DAPI staining after 4 hrs by fluorescence microscopic analysis	ChEMBL.	21126871

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21126871

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: CHEMBL1644981

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1464694