TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.351 | Formula: C23H23Cl2N3O6
H donors: 4 H acceptors: 4 LogP: 2.17 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O[C@@H]1[C@@H](CNCc2ccccc2OCc2ccc(cc2Cl)Cl)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
InChi: 1S/C23H23Cl2N3O6/c24-15-6-5-14(16(25)9-15)12-33-17-4-2-1-3-13(17)10-26-11-18-20(30)21(31)22(34-18)28-8-7-19(29)27-23(28)32/h1-9,18,20-22,26,30-31H,10-12H2,(H,27,29,32)/t18-,20-,21-,22-/m1/s1
InChiKey: MGNBGYXTLJFUDV-ZHHKINOHSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0076	0.1029	0.7674
Loa Loa (eye worm)	oxidoreductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0092	0.1341	0.1341
Echinococcus granulosus	aldo keto reductase	0.0076	0.1029	0.1029
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Mycobacterium ulcerans	oxidoreductase	0.0076	0.1029	0.7674
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0076	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1029	0.1029
Onchocerca volvulus		0.0092	0.1341	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0076	0.1029	0.7674
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Echinococcus granulosus	aldo keto reductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	aldo keto reductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	para nitrobenzyl esterase	0.0092	0.1341	0.1341
Echinococcus multilocularis	acetylcholinesterase	0.0547	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus multilocularis	carboxylesterase 5A	0.0547	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Onchocerca volvulus		0.0092	0.1341	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Brugia malayi	MH2 domain containing protein	0.0144	0.2328	0.2328
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0092	0.1341	0.1341
Loa Loa (eye worm)	oxidoreductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	neuroligin	0.0092	0.1341	0.1341
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0092	0.1341	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Brugia malayi	Carboxylesterase family protein	0.0547	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Toxoplasma gondii	aldose reductase, putative	0.0076	0.1029	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Echinococcus multilocularis	acetylcholinesterase	0.0547	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0076	0.1029	0.7674
Schistosoma mansoni	acetylcholinesterase	0.0092	0.1341	0.1341
Echinococcus granulosus	aldo keto reductase	0.0076	0.1029	0.1029
Entamoeba histolytica	aldose reductase, putative	0.0076	0.1029	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Schistosoma mansoni	aldo-keto reductase	0.0076	0.1029	0.1029
Entamoeba histolytica	aldose reductase, putative	0.0076	0.1029	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0547	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.2328	0.2328
Brugia malayi	Carboxylesterase family protein	0.0092	0.1341	0.1341
Schistosoma mansoni	aldo-keto reductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0092	0.1341	0.1341
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0076	0.1029	0.1029
Onchocerca volvulus		0.0076	0.1029	0.7674
Plasmodium falciparum	aldo-keto reductase, putative	0.0022	0	0.5
Giardia lamblia	Aldose reductase	0.0076	0.1029	0.5
Echinococcus multilocularis	aldo keto reductase	0.0076	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Loa Loa (eye worm)	hypothetical protein	0.0547	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0076	0.1029	0.1029
Brugia malayi	Carboxylesterase family protein	0.0092	0.1341	0.1341
Echinococcus granulosus	para nitrobenzyl esterase	0.0092	0.1341	0.1341
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0022	0	0.5
Trypanosoma brucei	prostaglandin f synthase	0.0076	0.1029	1
Loa Loa (eye worm)	hypothetical protein	0.0547	1	1
Onchocerca volvulus		0.0076	0.1029	0.7674
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0076	0.1029	0.1029
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0076	0.1029	1
Trypanosoma cruzi	aldo-keto reductase	0.0076	0.1029	1
Plasmodium vivax	aldehyde reductase, putative	0.0022	0	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus granulosus	BC026374 protein S09 family	0.0092	0.1341	0.1341
Echinococcus granulosus	acetylcholinesterase	0.0547	1	1
Echinococcus granulosus	carboxylesterase 5A	0.0547	1	1
Onchocerca volvulus		0.0076	0.1029	0.7674
Echinococcus multilocularis	aldo keto reductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Loa Loa (eye worm)	carboxylesterase	0.0092	0.1341	0.1341
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Onchocerca volvulus		0.0092	0.1341	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Onchocerca volvulus		0.0076	0.1029	0.7674
Onchocerca volvulus		0.0076	0.1029	0.7674
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Leishmania major	aldo-keto reductase-like protein	0.0076	0.1029	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0092	0.1341	0.1341
Loa Loa (eye worm)	carboxylesterase	0.0547	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Onchocerca volvulus		0.0092	0.1341	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0092	0.1341	1
Echinococcus granulosus	hypothetical protein	0.0076	0.1029	0.1029
Trypanosoma cruzi	aldo/keto reductase, putative	0.0076	0.1029	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0092	0.1341	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0076	0.1029	0.7674
Echinococcus multilocularis	aldo keto reductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0092	0.1341	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Mycobacterium tuberculosis	Probable oxidoreductase	0.0076	0.1029	0.7674
Brugia malayi	Carboxylesterase family protein	0.0092	0.1341	0.1341
Entamoeba histolytica	aldose reductase, putative	0.0076	0.1029	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0092	0.1341	0.1341
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0076	0.1029	1
Loa Loa (eye worm)	oxidoreductase	0.0076	0.1029	0.1029
Leishmania major	prostaglandin f synthase, putative	0.0076	0.1029	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Mycobacterium leprae	Conserved hypothetical protein	0.0054	0.0609	0.5922
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0076	0.1029	0.7674
Brugia malayi	Carboxylesterase family protein	0.0092	0.1341	0.1341
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.2328	0.2328
Plasmodium falciparum	aldehyde reductase, putative	0.0022	0	0.5
Echinococcus granulosus	acetylcholinesterase	0.0547	1	1
Schistosoma mansoni	pol-related	0.0076	0.1029	0.1029
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Echinococcus granulosus	aldehyde reductase	0.0054	0.0609	0.0609
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Onchocerca volvulus		0.0092	0.1341	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0092	0.1341	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0092	0.1341	0.1341
Loa Loa (eye worm)	oxidoreductase	0.0076	0.1029	0.1029
Echinococcus multilocularis	aldehyde reductase	0.0054	0.0609	0.0609
Schistosoma mansoni	BC026374 protein (S09 family)	0.0092	0.1341	0.1341
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0092	0.1341	0.1341
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0076	0.1029	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0076	0.1029	0.7674
Echinococcus granulosus	neuroligin	0.0092	0.1341	0.1341
Mycobacterium ulcerans	carboxylesterase, LipT	0.0092	0.1341	1
Schistosoma mansoni	gliotactin	0.0092	0.1341	0.1341
Giardia lamblia	Aldose reductase	0.0076	0.1029	0.5
Brugia malayi	hypothetical protein	0.0092	0.1341	0.1341
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0547	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0076	0.1029	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0076	0.1029	0.1029
Trichomonas vaginalis	aldo/keto reductase, putative	0.0076	0.1029	0.7674
Loa Loa (eye worm)	carboxylesterase	0.0092	0.1341	0.1341
Loa Loa (eye worm)	oxidoreductase	0.0076	0.1029	0.1029
Trypanosoma brucei	aldo-keto reductase, putative	0.0076	0.1029	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1341	0.1341

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory)	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: CHEMBL1885459

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 1585318