Detailed information for compound 1764561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.482 | Formula: C22H21F2N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(c2ccc(cc2)NS(=O)(=O)CC)n(c2c1ccc(c2)OC(F)F)CC1CC1
  • InChi: 1S/C22H21F2N3O3S/c1-2-31(28,29)26-16-7-5-15(6-8-16)21-19(12-25)18-10-9-17(30-22(23)24)11-20(18)27(21)13-14-3-4-14/h5-11,14,22,26H,2-4,13H2,1H3
  • InChiKey: IAWCUJQETKRRMJ-UHFFFAOYSA-N  

Network

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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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0004 0.0004
Brugia malayi Trypsin family protein 0.009 0.183 0.183
Echinococcus granulosus neural cadherin 0.0051 0.0184 0.0339
Brugia malayi Calcium binding EGF domain containing protein 0.0051 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) Notch2 0.0051 0.0184 0.0184
Plasmodium falciparum proteasome subunit beta type-5 0.0143 0.4068 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0777 0.0777
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Brugia malayi Animal haem peroxidase family protein 0.0108 0.2576 0.2576
Onchocerca volvulus Neurogenic locus notch homolog 0.0051 0.0184 0.0715
Echinococcus granulosus proteasome prosome macropain 0.0143 0.4068 0.7483
Plasmodium vivax proteasome subunit beta type-5, putative 0.0143 0.4068 1
Brugia malayi Cadherin domain containing protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) notch protein 0.0051 0.0184 0.0184
Trypanosoma cruzi trypanothione reductase, putative 0.0049 0.0072 0.0176
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0124 0.326 0.7978
Schistosoma mansoni hypothetical protein 0.0175 0.5437 0.5437
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0004 0.0007
Brugia malayi Calcium binding EGF domain containing protein 0.0051 0.0184 0.0184
Echinococcus granulosus Mastin 0.0049 0.0077 0.0141
Echinococcus granulosus peroxidasin 0.0108 0.2576 0.4739
Echinococcus multilocularis geminin 0.0175 0.5437 1
Echinococcus granulosus neurogenic locus notch protein 0.0051 0.0184 0.0339
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Onchocerca volvulus 0.0051 0.0184 0.0715
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) glutathione reductase 0.0049 0.0072 0.0072
Echinococcus multilocularis peroxidasin 0.0108 0.2576 0.4739
Onchocerca volvulus Peroxidasin homolog 0.0108 0.2576 1
Loa Loa (eye worm) glutaminase 0.0282 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.183 0.183
Echinococcus granulosus protein jagged 2 0.0051 0.0184 0.0339
Echinococcus multilocularis neurogenic locus notch protein 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0051 0.0184 0.0184
Leishmania major trypanothione reductase 0.0049 0.0072 0.0176
Loa Loa (eye worm) animal heme peroxidase 0.0108 0.2576 0.2576
Echinococcus granulosus protein jagged 2 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Mycobacterium tuberculosis Probable dehydrogenase 0.0111 0.2732 0.6656
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0124 0.326 0.3955
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Echinococcus granulosus slit 2 protein 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.009 0.183 0.183
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Brugia malayi MH2 domain containing protein 0.0123 0.3238 0.3238
Echinococcus granulosus tar DNA binding protein 0.0065 0.0777 0.1429
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Brugia malayi Calcium binding EGF domain containing protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0051 0.0184 0.0184
Echinococcus granulosus protein jagged 1 0.0051 0.0184 0.0339
Onchocerca volvulus Putative cubilin 0.0051 0.0184 0.0715
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0777 0.0777
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0777 0.0777
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0004 0.0004
Onchocerca volvulus Peroxidasin homolog 0.0108 0.2576 1
Mycobacterium ulcerans glutaminase 0.0282 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0111 0.2732 0.6656
Onchocerca volvulus Chorion peroxidase homolog 0.0108 0.2576 1
Echinococcus granulosus fibropellin Ia 0.0051 0.0184 0.0339
Echinococcus multilocularis notch 0.0051 0.0184 0.0339
Onchocerca volvulus Dual oxidase homolog 0.0108 0.2576 1
Loa Loa (eye worm) glutaminase 2 0.0282 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0108 0.2576 0.2576
Schistosoma mansoni hypothetical protein 0.0175 0.5437 0.5437
Onchocerca volvulus 0.0051 0.0184 0.0715
Toxoplasma gondii EGF family domain-containing protein 0.0051 0.0184 0.0453
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0184 0.0184
Trichomonas vaginalis glutaminase, putative 0.0282 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0143 0.4068 0.4068
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0777 0.0777
Brugia malayi Delta serrate ligand family protein 0.0051 0.0184 0.0184
Brugia malayi Peroxidasin 0.0108 0.2576 0.2576
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0004 0.0007
Brugia malayi notch-like transmembrane receptor 0.0051 0.0184 0.0184
Echinococcus multilocularis neurogenic locus protein delta 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni peroxidasin 0.0108 0.2576 0.2576
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0111 0.2732 0.6656
Loa Loa (eye worm) animal heme peroxidase 0.0108 0.2576 0.2576
Brugia malayi Cadherin domain containing protein 0.0051 0.0184 0.0184
Onchocerca volvulus 0.0073 0.108 0.4191
Echinococcus multilocularis glycoprotein Antigen 5 0.0049 0.0077 0.0141
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0143 0.4068 1
Brugia malayi Proteasome A-type and B-type family protein 0.0143 0.4068 0.4068
Brugia malayi Animal haem peroxidase family protein 0.0108 0.2576 0.2576
Echinococcus granulosus enteropeptidase 0.0049 0.0077 0.0141
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3238 0.3238
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0072 0.0132
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Echinococcus multilocularis Mastin 0.0049 0.0077 0.0141
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3238 0.3238
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Schistosoma mansoni glutaminase 0.0282 1 1
Brugia malayi Muscle positioning protein 4 0.0051 0.0184 0.0184
Onchocerca volvulus 0.0051 0.0184 0.0715
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Onchocerca volvulus Slit protein homolog 0.0051 0.0184 0.0715
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0777 0.0777
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0143 0.4068 0.5
Onchocerca volvulus 0.0051 0.0184 0.0715
Brugia malayi TAR-binding protein 0.0065 0.0777 0.0777
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0072 0.0132
Toxoplasma gondii thioredoxin reductase 0.0049 0.0072 0.0176
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Schistosoma mansoni notch 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Echinococcus multilocularis neurogenic locus protein delta 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.009 0.183 0.183
Schistosoma mansoni slit 0.0051 0.0184 0.0184
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0111 0.2732 0.6656
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0777 0.0777
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0049 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Echinococcus granulosus notch 0.0051 0.0184 0.0339
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0051 0.0184 0.0715
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Schistosoma mansoni peroxidasin 0.0108 0.2576 0.2576
Plasmodium vivax glutathione reductase, putative 0.0049 0.0072 0.0176
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0004 0.0007
Brugia malayi Animal haem peroxidase family protein 0.0108 0.2576 0.2576
Mycobacterium tuberculosis Probable reductase 0.0111 0.2732 0.6656
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0143 0.4068 1
Echinococcus multilocularis enteropeptidase 0.0049 0.0077 0.0141
Echinococcus multilocularis neurogenic locus notch protein 0.0051 0.0184 0.0339
Echinococcus multilocularis protein jagged 2 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Echinococcus multilocularis protein jagged 1 0.0051 0.0184 0.0339
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0143 0.4068 0.4068
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0777 0.0777
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0124 0.326 0.7978
Brugia malayi RNA binding protein 0.0065 0.0777 0.0777
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) animal heme peroxidase 0.0108 0.2576 0.2576
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0777 0.1429
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0777 0.0777
Leishmania major proteasome beta 5 subunit, putative 0.0143 0.4068 1
Onchocerca volvulus 0.009 0.183 0.7104
Echinococcus multilocularis neurogenic locus notch protein 4 0.0051 0.0184 0.0339
Brugia malayi Thioredoxin reductase 0.0049 0.0072 0.0072
Plasmodium falciparum glutathione reductase 0.0049 0.0072 0.0176
Toxoplasma gondii proteasome subunit beta type, putative 0.0143 0.4068 1
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Echinococcus granulosus glycoprotein Antigen 5 0.0049 0.0077 0.0141
Echinococcus granulosus neurogenic locus protein delta 0.0051 0.0184 0.0339
Onchocerca volvulus 0.0108 0.2576 1
Echinococcus granulosus protein jagged 1 0.0051 0.0184 0.0339
Mycobacterium tuberculosis Probable oxidoreductase 0.0124 0.326 0.7978
Brugia malayi GCC2 and GCC3 family protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Echinococcus multilocularis protein jagged 1 0.0051 0.0184 0.0339
Brugia malayi hypothetical protein 0.0108 0.2576 0.2576
Echinococcus multilocularis proteasome (prosome, macropain) 0.0143 0.4068 0.7483
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0111 0.2732 0.6656
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Brugia malayi Animal haem peroxidase family protein 0.0108 0.2576 0.2576
Echinococcus granulosus neurogenic locus notch protein 0.0051 0.0184 0.0339
Onchocerca volvulus 0.0051 0.0184 0.0715
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0004 0.0007
Onchocerca volvulus Peroxidase homolog 0.0108 0.2576 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0004 0.0004
Brugia malayi Blistered cuticle protein 3 0.0108 0.2576 0.2576
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0184 0.0184
Schistosoma mansoni cell polarity protein 0.0051 0.0184 0.0184
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0072 0.0176
Plasmodium falciparum thioredoxin reductase 0.0049 0.0072 0.0176
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.009 0.183 0.183
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0143 0.4068 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0004 0.0004
Schistosoma mansoni hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Brugia malayi EGF-like domain containing protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Echinococcus multilocularis fibropellin Ia 0.0051 0.0184 0.0339
Echinococcus multilocularis fat cadherin tumor suppressor 0.0051 0.0184 0.0339
Echinococcus granulosus neurogenic locus notch protein 4 0.0051 0.0184 0.0339
Schistosoma mansoni laminin gamma-3 chain 0.0051 0.0184 0.0184
Echinococcus multilocularis slit 2 protein 0.0051 0.0184 0.0339
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0143 0.4068 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) animal heme peroxidase 0.0108 0.2576 0.2576
Echinococcus granulosus delta-like protein 1 0.0051 0.0184 0.0339
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Onchocerca volvulus Peroxidase homolog 0.0108 0.2576 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.2576 0.2576
Onchocerca volvulus 0.0108 0.2576 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.0777 0.0777
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0072 0.0072
Onchocerca volvulus 0.0108 0.2576 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0143 0.4068 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0051 0.0184 0.0184
Echinococcus multilocularis neural cadherin 0.0051 0.0184 0.0339
Brugia malayi glutathione reductase 0.0049 0.0072 0.0072
Echinococcus granulosus geminin 0.0175 0.5437 1
Schistosoma mansoni septate junction protein 0.0051 0.0184 0.0184
Brugia malayi Animal haem peroxidase family protein 0.0108 0.2576 0.2576
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0143 0.4068 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 13 uM Cytotoxicity against human HuH7 cells after 2 days by MTS assay ChEMBL. 23683596

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

Bibliographic References

No literature references available for this target.

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