Detailed information for compound 2076894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.429 | Formula: C18H20F3N3O4S
  • H donors: 2 H acceptors: 4 LogP: 0.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COc1cccc(c1)CN1CCc2c(CC1)nc(s2)C(=O)N
  • InChi: 1S/C16H19N3O2S.C2HF3O2/c1-21-12-4-2-3-11(9-12)10-19-7-5-13-14(6-8-19)22-16(18-13)15(17)20;3-2(4,5)1(6)7/h2-4,9H,5-8,10H2,1H3,(H2,17,20);(H,6,7)
  • InChiKey: UUKYCSFBOZWHEE-UHFFFAOYSA-N  


Substructure search Similarity search

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
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0091 0.044 0.0901
Giardia lamblia Tenascin-37 0.0026 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0198 0.0309
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0091 0.044 0.0901
Trichomonas vaginalis teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative 0.0026 0 0.5
Echinococcus multilocularis integrin beta 2 0.0598 0.3884 0.7953
Giardia lamblia Neurogenic locus notch-like protein 0.0026 0 0.5
Brugia malayi follicle stimulating hormone receptor 0.028 0.1722 0.268
Loa Loa (eye worm) hypothetical protein 0.0123 0.0656 0.0656
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0736 0.4817 0.7497
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.003 0.003 0.0047
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0321 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0129 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0321 1
Echinococcus multilocularis integrin alpha 3 0.0745 0.4884 1
Loa Loa (eye worm) transcription factor SMAD2 0.0084 0.0396 0.0396
Brugia malayi Kelch motif family protein 0.0123 0.0656 0.1021
Brugia malayi Hemopexin family protein 0.0035 0.0064 0.0099
Brugia malayi Integrin alpha pat-2 precursor 0.0972 0.6425 1
Loa Loa (eye worm) hypothetical protein 0.0536 0.3465 0.3465
Giardia lamblia Neurogenic locus Notch protein precursor 0.0026 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0321 0.0405
Loa Loa (eye worm) matrixin family protein 0.006 0.0233 0.0233
Giardia lamblia Tenascin-like 0.0026 0 0.5
Giardia lamblia High cysteine protein 0.0026 0 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0055 0.0199 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0198 0.0406
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0321 0.0405
Echinococcus multilocularis integrin alpha ps 0.0436 0.2783 0.5698
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0321 1
Echinococcus granulosus integrin alpha 3 0.0745 0.4884 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0123 0.0656 0.0656
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Onchocerca volvulus 0.0035 0.0064 0.3198
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0321 1
Giardia lamblia Tenascin precursor 0.0026 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0198 0.0212
Schistosoma mansoni hypothetical protein 0.0209 0.1242 0.1852
Schistosoma mansoni integrin alpha 0.0972 0.6425 1
Loa Loa (eye worm) hypothetical protein 0.0736 0.4817 0.4817
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0198 0.0406
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0129 1
Giardia lamblia hypothetical protein 0.0026 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.003 0.003 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0198 0.0212
Loa Loa (eye worm) hypothetical protein 0.003 0.003 0.003
Loa Loa (eye worm) matrixin family protein 0.0055 0.0199 0.0199
Schistosoma mansoni integrin alpha-ps 0.0436 0.2783 0.4275
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0321 1
Schistosoma mansoni integrin beta subunit 0.0475 0.3051 0.4697
Brugia malayi hypothetical protein 0.0123 0.0656 0.1021
Loa Loa (eye worm) MH2 domain-containing protein 0.0084 0.0396 0.0396
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0321 0.0658
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0198 0.0406
Trypanosoma cruzi cruzipain precursor, putative 0.0045 0.0129 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0198 0.0198
Echinococcus multilocularis integrin alpha ps 0.0209 0.1242 0.2543
Loa Loa (eye worm) hypothetical protein 0.0209 0.1242 0.1242
Loa Loa (eye worm) hypothetical protein 0.0763 0.5006 0.5006
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1722 0.1722
Echinococcus granulosus integrin beta 2 0.0598 0.3884 0.7953
Brugia malayi Matrixin family protein 0.006 0.0233 0.0363
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Echinococcus granulosus integrin alpha ps 0.0436 0.2783 0.5698
Onchocerca volvulus Matrilysin homolog 0.0055 0.0199 1
Giardia lamblia High cysteine protein 0.0026 0 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0727 0.4759 0.7407
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0321 0.0658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0198 0.0406
Schistosoma mansoni integrin alpha-ps 0.0227 0.1364 0.2044
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0041 0.0103 0.5946
Brugia malayi MH2 domain containing protein 0.0084 0.0396 0.0617
Giardia lamblia Tenascin-X 0.0026 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0045 0.0129 1
Echinococcus granulosus integrin alpha ps 0.0209 0.1242 0.2543
Loa Loa (eye worm) hypothetical protein 0.0227 0.1364 0.1364
Trichomonas vaginalis hypothetical protein 0.0026 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0198 0.0212
Echinococcus multilocularis integrin alpha ps 0.0436 0.2783 0.5698
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0321 1
Loa Loa (eye worm) integrin beta-2 0.0727 0.4759 0.4759
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0045 0.0129 0.5

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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