TDR Targets

Basic information

Technical information

TDR Targets ID: 1704830
Name: 3-[(3-chloro-4-fluorophenyl)amino]-2-pyridin- 2-ylsulfonylprop-2-enenitrile
MW: 337.757 | Formula: C14H9ClFN3O2S
H donors: 1 H acceptors: 4 LogP: 3.31 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: N#C/C(=C\Nc1ccc(c(c1)Cl)F)/S(=O)(=O)c1ccccn1
InChi: 1S/C14H9ClFN3O2S/c15-12-7-10(4-5-13(12)16)19-9-11(8-17)22(20,21)14-3-1-2-6-18-14/h1-7,9,19H/b11-9+
InChiKey: MDQKIXIZHDAGHJ-PKNBQFBNSA-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

3-[(3-chloro-4-fluoro-phenyl)amino]-2-(2-pyridylsulfonyl)prop-2-enenitrile
3-[(3-chloro-4-fluorophenyl)amino]-2-(2-pyridylsulfonyl)prop-2-enenitrile
3-[(3-chloro-4-fluoro-phenyl)amino]-2-(2-pyridylsulfonyl)acrylonitrile
3-[(3-chloro-4-fluoro-phenyl)amino]-2-pyridin-2-ylsulfonyl-prop-2-enenitrile
SMR000459314
SR-01000642829-1
Propennitrile, 3-(3-chloro-4-fluorophenylamino)-2-(2-pyridylsulfonyl)-
3-(3-chloro-4-fluoroanilino)-2-(2-pyridylsulfonyl)acrylonitrile
MLS000859135

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

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
Echinococcus multilocularis	serotonin receptor	0.0147	0.2209	0.1916
Loa Loa (eye worm)	diaphorase	0.0059	0.0363	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2209	0.2209
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0198	0.3286	0.3286
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.0412	0.7772	0.7772
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0059	0.0363	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0519	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.032	0.5841	0.5684
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Leishmania major	p450 reductase, putative	0.0519	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0198	0.3286	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0519	1	1
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0211	0.3546	0.3546
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.046	0.8764	0.8159
Echinococcus granulosus	biogenic amine 5HT receptor	0.0147	0.2209	0.1916
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0059	0.0363	0.0363
Leishmania major	reductase, putative	0.0059	0.0363	0.0363
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0059	0.0363	0.5
Onchocerca volvulus		0.0059	0.0363	0.5
Brugia malayi	flavodoxin family protein	0.0198	0.3286	0.3286
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Mycobacterium ulcerans	flavodoxin oxidoreductase	0.0059	0.0363	0.0363
Leishmania major	nitrate reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0198	0.3286	0.3286
Loa Loa (eye worm)	FAD binding domain-containing protein	0.032	0.5841	0.5841
Entamoeba histolytica	type A flavoprotein, putative	0.0198	0.3286	0.5
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0519	1	1
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Leishmania major	cytochrome-b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0519	1	1
Chlamydia trachomatis	sulfite reductase	0.032	0.5841	1
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Mycobacterium ulcerans	oxygenase	0.0059	0.0363	0.0363
Entamoeba histolytica	type A flavoprotein, putative	0.0198	0.3286	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.0257	0.4522	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Leishmania major	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Loa Loa (eye worm)	hypothetical protein	0.0147	0.2209	0.2209
Trypanosoma cruzi	reductase, putative	0.0059	0.0363	0.0363
Mycobacterium ulcerans	electron transfer protein FdxB	0.0059	0.0363	0.0363
Leishmania major	NADH-dependent fumarate reductase-like protein	0.0059	0.0363	0.0363
Plasmodium falciparum	nitric oxide synthase, putative	0.0519	1	1
Leishmania major	C-8 sterol isomerase-like protein	0.0412	0.7772	0.7772
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0261	0.4605	0.4402
Trypanosoma cruzi	oxidoreductase-protein, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	nitrate reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	p450 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.0412	0.7772	0.7772
Mycobacterium tuberculosis	Possible oxygenase	0.0059	0.0363	0.5
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0059	0.0363	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0519	1	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0519	1	1
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0198	0.3286	0.3033
Trypanosoma brucei	nitrate reductase, putative	0.0059	0.0363	0.0363
Trypanosoma brucei	NADH-dependent fumarate reductase	0.0059	0.0363	0.0363
Brugia malayi	diaphorase	0.0059	0.0363	0.0363
Mycobacterium ulcerans	oxidoreductase	0.0059	0.0363	0.0363
Treponema pallidum	flavodoxin	0.0198	0.3286	1
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0198	0.3286	0.3033
Trypanosoma cruzi	p450 reductase, putative	0.0519	1	1
Leishmania major	oxidoreductase-like protein	0.0059	0.0363	0.0363
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0059	0.0363	0.0363
Entamoeba histolytica	type A flavoprotein, putative	0.0198	0.3286	0.5
Trypanosoma brucei	oxidoreductase-protein, putative	0.0059	0.0363	0.0363
Brugia malayi	FAD binding domain containing protein	0.0519	1	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0519	1	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0198	0.3286	0.3286
Trypanosoma brucei	C-8 sterol isomerase, putative	0.0412	0.7772	0.7772
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0519	1	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0519	1	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0519	1	1
Mycobacterium ulcerans	flavodoxin reductase Hmp	0.0059	0.0363	0.0363
Giardia lamblia	Hypothetical protein	0.046	0.8764	1
Loa Loa (eye worm)	flavodoxin family protein	0.0198	0.3286	0.3286
Leishmania major	cytochrome P450 reductase, putative	0.046	0.8764	0.8764
Mycobacterium ulcerans	monooxygenase	0.0059	0.0363	0.0363
Trypanosoma brucei	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0519	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0519	1	1
Mycobacterium tuberculosis	Probable monooxygenase	0.0059	0.0363	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0059	0.0363	0.5
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0198	0.3286	0.3286
Echinococcus multilocularis	methionine synthase reductase	0.032	0.5841	0.5684
Echinococcus multilocularis	serotonin receptor	0.0147	0.2209	0.1916
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0519	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0519	1	1
Schistosoma mansoni	diflavin oxidoreductase	0.0257	0.4522	0.4316
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0059	0.0363	0.0363
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0519	1	1
Leishmania major	cytochrome-b5 reductase, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Plasmodium vivax	hypothetical protein, conserved	0.0198	0.3286	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0412	0.7772	0.7772
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0147	0.2209	0.1916
Trypanosoma brucei	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Entamoeba histolytica	type A flavoprotein, putative	0.0198	0.3286	0.5
Leishmania major	hypothetical protein, conserved	0.0198	0.3286	0.3286
Plasmodium vivax	flavodoxin domain containing protein	0.046	0.8764	0.8717
Giardia lamblia	Nitric oxide synthase, inducible	0.046	0.8764	1
Trypanosoma brucei	NADH-cytochrome b5 reductase-like protein	0.0059	0.0363	0.0363
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0059	0.0363	0.0363
Echinococcus granulosus	methionine synthase reductase	0.032	0.5841	0.5684
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0519	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0519	1	1
Brugia malayi	FAD binding domain containing protein	0.032	0.5841	0.5841
Trichomonas vaginalis	sulfite reductase, putative	0.0519	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0257	0.4522	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.9466 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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: CHEMBL2144536

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 1704830