TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 577.071 | Formula: C31H33ClN4O5
H donors: 2 H acceptors: 3 LogP: 6.53 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CCOC(=O)C1=C(N)N(Nc2ccc(cc2)OC)C2=C(C1c1cc3cc(OC)ccc3nc1Cl)C(=O)CC(C2)(C)C
InChi: 1S/C31H33ClN4O5/c1-6-41-30(38)27-25(21-14-17-13-20(40-5)11-12-22(17)34-28(21)32)26-23(15-31(2,3)16-24(26)37)36(29(27)33)35-18-7-9-19(39-4)10-8-18/h7-14,25,35H,6,15-16,33H2,1-5H3
InChiKey: YLHIKAZDQUGXRM-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
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0073	0.1767
Schistosoma mansoni	6-phosphofructokinase	0.2937	1	1
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.1734	0.5876	1
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Mycobacterium tuberculosis	Possible hydrolase MutT1	0.005	0.0107	1
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2888	0.983	0.983
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1253	0.4231	0.4231
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.005	0.0107	0.5
Toxoplasma gondii	phosphoglycerate mutase	0.005	0.0107	1
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.005	0.0107	0.0107
Trypanosoma cruzi	phosphoglycerate mutase family member 5, putative	0.005	0.0107	0.0107
Toxoplasma gondii	phosphoglycerate mutase family protein	0.005	0.0107	1
Schistosoma mansoni	hypothetical protein	0.004	0.0073	0.0073
Brugia malayi	MH2 domain containing protein	0.014	0.0415	1
Leishmania major	hypothetical protein, conserved	0.005	0.0107	0.0107
Mycobacterium leprae	Possible phosphoglycerate mutase	0.005	0.0107	0.5
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.005	0.0107	0.0107
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.005	0.0107	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0107	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	0.0415	0.0415
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.005	0.0107	0.0107
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.005	0.0107	0.0107
Treponema pallidum	phosphoglyceromutase	0.005	0.0107	0.5
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.1734	0.5876	1
Toxoplasma gondii	phosphoglycerate mutase PGMII	0.005	0.0107	1
Leishmania major	phosphoglycerate mutase family member 5, putative	0.005	0.0107	0.0107
Brugia malayi	phosphoglycerate mutase family protein	0.005	0.0107	0.2572
Giardia lamblia	Hypothetical protein	0.1734	0.5876	0.5
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.005	0.0107	0.0107
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0136	0.0136
Mycobacterium tuberculosis	Glucosyl-3-phosphoglycerate phosphatase GpgP	0.005	0.0107	1
Mycobacterium tuberculosis	Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM)	0.005	0.0107	1
Mycobacterium tuberculosis	Conserved protein	0.005	0.0107	1
Chlamydia trachomatis	2,3-bisphosphoglycerate-dependent phosphoglycerate mutase	0.005	0.0107	0.5
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1253	0.4231	0.4231
Mycobacterium leprae	conserved hypothetical protein	0.005	0.0107	0.5
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Brugia malayi	Isocitrate dehydrogenase	0.0018	0	0.0002
Toxoplasma gondii	phosphoglycerate mutase family protein	0.005	0.0107	1
Loa Loa (eye worm)	hypothetical protein	0.1684	0.5706	0.5706
Trypanosoma brucei	phosphoglycerate mutase, putative	0.005	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.005	0.0107	0.0107
Mycobacterium ulcerans	hypothetical protein	0.1734	0.5876	1
Echinococcus granulosus	phosphoglycerate mutase	0.005	0.0107	0.0107
Echinococcus granulosus	phosphoglycerate mutase	0.005	0.0107	0.0107
Trypanosoma brucei	phosphoglycerate mutase protein, putative	0.005	0.0107	0.0107
Mycobacterium leprae	conserved hypothetical protein	0.005	0.0107	0.5
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.005	0.0107	0.0107
Leishmania major	hypothetical protein, conserved	0.005	0.0107	0.0107
Echinococcus granulosus	phosphoglycerate mutase	0.005	0.0107	0.0107
Mycobacterium tuberculosis	PE-PGRS family protein PE_PGRS11	0.005	0.0107	1
Echinococcus multilocularis	serine:threonine protein phosphatase PGAM5	0.005	0.0107	0.0107
Mycobacterium tuberculosis	Conserved hypothetical protein	0.005	0.0107	1
Mycobacterium leprae	probable isochorismate synthase EntC	0.005	0.0107	0.5
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2888	0.983	0.983
Toxoplasma gondii	phosphoglycerate mutase family protein	0.005	0.0107	1
Mycobacterium leprae	conserved hypothetical protein	0.005	0.0107	0.5
Trypanosoma cruzi	phosphoglycerate mutase protein, putative	0.005	0.0107	0.0107
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqD	0.005	0.0107	1
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.2937	1	1
Leishmania major	hypothetical protein, conserved	0.005	0.0107	0.0107
Echinococcus granulosus	phosphoglycerate mutase	0.005	0.0107	0.0107
Leishmania major	fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein	0.005	0.0107	0.0107
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.2888	0.983	0.983
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1253	0.4231	0.4231
Trypanosoma brucei	glycerolphosphate mutase, putative	0.005	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Echinococcus granulosus	serine:threonine protein phosphatase PGAM5	0.005	0.0107	0.0107
Plasmodium vivax	phosphoglucomutase-2, putative	0.005	0.0107	1
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM)	0.005	0.0107	0.5
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Giardia lamblia	Hypothetical protein	0.1734	0.5876	0.5
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.005	0.0107	0.5
Trypanosoma brucei	Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative	0.005	0.0107	0.0107
Trypanosoma cruzi	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Trichomonas vaginalis	conserved hypothetical protein	0.005	0.0107	0.5
Onchocerca volvulus		0.2937	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2937	1	1
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Brugia malayi	UBASH3A protein homolog	0.005	0.0107	0.2572
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2937	1	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.005	0.0107	0.0107
Plasmodium falciparum	phosphoglucomutase-2	0.005	0.0107	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2937	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.005	0.0107	0.5
Plasmodium falciparum	phosphoglycerate mutase, putative	0.005	0.0107	1
Brugia malayi	isocitrate dehydrogenase	0.0018	0	0.0002
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Plasmodium vivax	phosphoglycerate mutase, putative	0.005	0.0107	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0107	0.0107
Trypanosoma brucei	Histidine phosphatase superfamily (branch 1), putative	0.005	0.0107	0.0107
Toxoplasma gondii	phosphoglycerate mutase family protein	0.005	0.0107	1
Leishmania major	hypothetical protein, unknown function	0.005	0.0107	0.0107
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0136	0.3289
Schistosoma mansoni	phosphoglycerate mutase	0.005	0.0107	0.0107
Leishmania major	phosphoglycerate mutase, putative	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0136	0.0136
Mycobacterium leprae	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.005	0.0107	0.5
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.2937	1	1
Trichomonas vaginalis	phosphoglycerate mutase, putative	0.005	0.0107	0.5
Loa Loa (eye worm)	phosphoglycerate mutase	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.005	0.0107	0.0107
Brugia malayi	phosphoglycerate mutase family protein	0.005	0.0107	0.2572
Leishmania major	phosphoglycerate mutase protein, putative	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.005	0.0107	0.0107
Schistosoma mansoni	phosphoglycerate mutase	0.005	0.0107	0.0107
Echinococcus granulosus	phosphoglycerate mutase	0.005	0.0107	0.0107
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.2937	1	1
Schistosoma mansoni	hypothetical protein	0.005	0.0107	0.0107
Mycobacterium tuberculosis	Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase)	0.005	0.0107	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0136	0.3289
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.2888	0.983	0.983
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1253	0.4231	0.4231
Trypanosoma cruzi	glycerolphosphate mutase, putative	0.005	0.0107	0.0107
Echinococcus multilocularis	phosphoglycerate mutase	0.005	0.0107	0.0107
Mycobacterium leprae	POSSIBLE HYDROLASE MUTT1	0.005	0.0107	0.5
Mycobacterium leprae	PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE)	0.005	0.0107	0.5
Loa Loa (eye worm)	hypothetical protein	0.2888	0.983	0.983
Leishmania major	glycerolphosphate mutase, putative	0.005	0.0107	0.0107
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative	0.005	0.0107	0.0107
Loa Loa (eye worm)	hypothetical protein	0.004	0.0073	0.0073
Trypanosoma cruzi	phosphoglycerate mutase, putative	0.005	0.0107	0.0107
Mycobacterium tuberculosis	Conserved protein	0.005	0.0107	1
Loa Loa (eye worm)	transcription factor SMAD2	0.014	0.0415	0.0415

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 200 ug ml-1	Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method	ChEMBL.	No reference
MIC (functional)	= 1000 ug ml-1	Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method	ChEMBL.	No reference

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: CHEMBL2283511

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 1797564