TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.501 | Formula: C23H22FN3O5S
H donors: 2 H acceptors: 4 LogP: 2.88 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)CN(C(=O)c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)F)C
InChi: 1S/C23H22FN3O5S/c1-27(15-22(28)25-18-10-12-20(32-2)13-11-18)23(29)16-4-3-5-21(14-16)33(30,31)26-19-8-6-17(24)7-9-19/h3-14,26H,15H2,1-2H3,(H,25,28)
InChiKey: BMPCKRUOKYSAAU-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

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)	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

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
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase	0.0235	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Brugia malayi	MH2 domain containing protein	0.0144	0.5977	0.5977
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0068	0.2586	0.5
Echinococcus multilocularis	aldo keto reductase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Entamoeba histolytica	aldose reductase, putative	0.0235	1	1
Leishmania major	aldo-keto reductase-like protein	0.0235	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5977	0.5977
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Onchocerca volvulus		0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0235	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Schistosoma mansoni	pol-related	0.0235	1	1
Schistosoma mansoni	potassium channel beta	0.0068	0.2586	0.2586
Loa Loa (eye worm)	oxidoreductase	0.0235	1	1
Onchocerca volvulus		0.0235	1	1
Loa Loa (eye worm)	hypothetical protein	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Onchocerca volvulus		0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0068	0.2586	0.5
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0068	0.2586	0.2586
Echinococcus multilocularis	aldo keto reductase	0.0235	1	1
Echinococcus granulosus	hypothetical protein	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0068	0.2586	0.2586
Echinococcus granulosus	aldehyde reductase	0.0167	0.6977	0.6977
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0068	0.2586	0.5
Echinococcus granulosus	aldo keto reductase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Entamoeba histolytica	aldose reductase, putative	0.0235	1	1
Loa Loa (eye worm)	oxidoreductase	0.0235	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0068	0.2586	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0235	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0235	1	1
Loa Loa (eye worm)	oxidoreductase	0.0235	1	1
Echinococcus multilocularis	aldehyde reductase	0.0167	0.6977	0.6977
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0235	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0235	1	1
Toxoplasma gondii	aldose reductase, putative	0.0235	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0167	0.6977	0.5922
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Giardia lamblia	Aldose reductase	0.0235	1	0.5
Mycobacterium ulcerans	oxidoreductase	0.0235	1	1
Onchocerca volvulus		0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0235	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Onchocerca volvulus		0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0068	0.2586	0.2586
Giardia lamblia	Aldose reductase	0.0235	1	0.5
Onchocerca volvulus		0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0235	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0068	0.2586	0.2586
Trypanosoma brucei	prostaglandin f synthase	0.0235	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0235	1	1
Echinococcus granulosus	voltage gated potassium channel subunit	0.0068	0.2586	0.2586
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5977	0.5977
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0068	0.2586	0.2586
Echinococcus granulosus	aldo keto reductase	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Schistosoma mansoni	aldo-keto reductase	0.0235	1	1
Schistosoma mansoni	aldo-keto reductase	0.0235	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Leishmania major	prostaglandin f synthase, putative	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Entamoeba histolytica	aldose reductase, putative	0.0235	1	1
Loa Loa (eye worm)	oxidoreductase	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0235	1	1
Loa Loa (eye worm)	oxidoreductase	0.0235	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0235	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0235	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.6573 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 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 re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1553900

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 1427773