Detailed information for compound 2077733

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.468 | Formula: C20H23F3N2O3S
  • H donors: 2 H acceptors: 3 LogP: 0.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.O=c1ccc2c(n1CC1CC1)CCC(C2)NCc1cccs1
  • InChi: 1S/C18H22N2OS.C2HF3O2/c21-18-8-5-14-10-15(19-11-16-2-1-9-22-16)6-7-17(14)20(18)12-13-3-4-13;3-2(4,5)1(6)7/h1-2,5,8-9,13,15,19H,3-4,6-7,10-12H2;(H,6,7)
  • InChiKey: KKWAPEAARGZQQH-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
Onchocerca volvulus 0.0058 0.0373 0.2437
Loa Loa (eye worm) hypothetical protein 0.0286 0.3319 0.325
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0241 0.2735 0.2661
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1123 0.1031
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0207 0.2296 0.2296
Brugia malayi Angiotensin-converting enzyme family protein 0.0465 0.5647 0.5602
Schistosoma mansoni microtubule-associated protein tau 0.0773 0.9631 0.9627
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.0487
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0505 0.0407
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0189 0.0088
Trypanosoma cruzi kinesin, putative 0.0052 0.0294 0.0194
Giardia lamblia Cathepsin B precursor 0.0264 0.3044 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0505 0.0407
Brugia malayi Thioredoxin family protein 0.0116 0.1126 0.1034
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1123 0.1031
Echinococcus multilocularis calpain 7 (C02 family) 0.0075 0.0584 0.0584
Echinococcus multilocularis Transglutaminase 0.0116 0.1126 0.1126
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0505 0.0505
Echinococcus multilocularis cathepsin b 0.0801 1 1
Schistosoma mansoni hypothetical protein 0.0116 0.1126 0.1034
Echinococcus multilocularis cathepsin b 0.0801 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0264 0.3044 1
Echinococcus multilocularis calpain 0.0075 0.0584 0.0584
Chlamydia trachomatis pyruvate kinase 0.0037 0.0102 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.0487
Mycobacterium tuberculosis Conserved protein 0.0116 0.1126 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0207 0.2296 0.2217
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0241 0.2735 0.2661
Trypanosoma brucei antigen, putative 0.0075 0.0584 0.164
Echinococcus granulosus tar DNA binding protein 0.0068 0.0505 0.0407
Echinococcus granulosus geminin 0.019 0.2077 0.1995
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0505 0.0407
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0075 0.0584 0.0487
Loa Loa (eye worm) hypothetical protein 0.0175 0.189 0.1806
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0801 1 1
Echinococcus granulosus cathepsin b 0.0801 1 1
Echinococcus granulosus Transglutaminase 0.0116 0.1126 0.1034
Loa Loa (eye worm) hypothetical protein 0.0241 0.2735 0.2661
Echinococcus multilocularis pyruvate kinase 0.0037 0.0102 0.0102
Loa Loa (eye worm) RNA binding protein 0.0068 0.0505 0.0407
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0373 0.0274
Loa Loa (eye worm) hypothetical protein 0.0123 0.1214 0.1123
Schistosoma mansoni dopamine-beta-monooxygenase 0.0128 0.1274 0.1184
Echinococcus multilocularis pyruvate kinase 0.0037 0.0102 0.0102
Trypanosoma brucei calpain-like protein, putative 0.0075 0.0584 0.164
Loa Loa (eye worm) hypothetical protein 0.0128 0.1274 0.1184
Echinococcus granulosus microtubule associated protein 2 0.0773 0.9631 0.9627
Brugia malayi TAR-binding protein 0.0068 0.0505 0.0407
Loa Loa (eye worm) calpain family protein 1 0.0146 0.1504 0.1417
Echinococcus multilocularis calpain A 0.0207 0.2296 0.2296
Loa Loa (eye worm) hypothetical protein 0.0146 0.1504 0.1417
Schistosoma mansoni Mername-AA248 (C02 family) 0.0075 0.0584 0.0487
Schistosoma mansoni calpain-7 (C02 family) 0.0075 0.0584 0.0487
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0189 0.0088
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0801 1 1
Loa Loa (eye worm) calpain family protein 1 0.0198 0.218 0.21
Brugia malayi calpain family protein 1 0.0198 0.218 0.21
Entamoeba histolytica calpain large subunit domain III containing protein 0.0052 0.0294 0.5
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0207 0.2296 0.2217
Onchocerca volvulus 0.0123 0.1214 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0075 0.0584 0.0487
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0207 0.2296 0.2217
Loa Loa (eye worm) cathepsin B 0.0264 0.3044 0.2972
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0264 0.3044 0.2972
Trypanosoma brucei kinesin, putative 0.0052 0.0294 0.0652
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.164
Brugia malayi hypothetical protein 0.0286 0.3319 0.325
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3319 0.325
Loa Loa (eye worm) calpain 5 0.0052 0.0294 0.0194
Giardia lamblia Cathepsin B precursor 0.0264 0.3044 1
Mycobacterium ulcerans hypothetical protein 0.0116 0.1126 1
Trypanosoma brucei calpain-like protein, putative 0.0075 0.0584 0.164
Mycobacterium tuberculosis Conserved hypothetical protein 0.0116 0.1126 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0801 1 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0801 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0773 0.9631 0.9631
Echinococcus multilocularis geminin 0.019 0.2077 0.2077
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0075 0.0584 0.164
Loa Loa (eye worm) hypothetical protein 0.0198 0.218 0.21
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0505 0.0407
Schistosoma mansoni hypothetical protein 0.019 0.2077 0.1995
Schistosoma mansoni survival motor neuron protein 0.0058 0.0373 0.0274
Brugia malayi calpain family protein 1 0.0198 0.218 0.21
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0128 0.1274 0.1184
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0241 0.2735 0.2735
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0264 0.3044 0.2972
Mycobacterium leprae Conserved hypothetical protein 0.0116 0.1126 1
Echinococcus granulosus calpain 7 C02 family 0.0075 0.0584 0.0487
Toxoplasma gondii cathepsin B 0.0264 0.3044 1
Trypanosoma cruzi kinesin, putative 0.0052 0.0294 0.0194
Mycobacterium leprae Conserved hypothetical protein 0.0116 0.1126 1
Schistosoma mansoni calpain C (C02 family) 0.0075 0.0584 0.0487
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0241 0.2735 0.2661
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0505 0.0407
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.0487
Trichomonas vaginalis peptide N-glycanase, putative 0.0116 0.1126 0.3479
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0075 0.0584 0.0487
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0264 0.3044 1
Mycobacterium ulcerans transglutaminase family protein 0.0116 0.1126 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0189 0.0189
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0801 1 1
Plasmodium vivax calpain, putative 0.0075 0.0584 1
Mycobacterium tuberculosis Long conserved protein 0.0116 0.1126 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0189 0.0088
Mycobacterium ulcerans hypothetical protein 0.0116 0.1126 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0189 0.0088
Brugia malayi calpain 5 0.0052 0.0294 0.0194
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0063 0.0433 0.0335
Loa Loa (eye worm) hypothetical protein 0.0801 1 1
Echinococcus multilocularis calpain 5 0.0075 0.0584 0.0584
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0465 0.5647 0.5602
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0505 0.0407
Echinococcus multilocularis calpain family protein 1, d 0.0146 0.1504 0.1504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0189 0.0189
Echinococcus granulosus calpain 0.0075 0.0584 0.0487
Trypanosoma brucei cysteine peptidase C (CPC) 0.0264 0.3044 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0128 0.1274 0.1184
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0505 0.0407
Giardia lamblia Transglutaminase/protease, putative 0.0116 0.1126 0.3479
Plasmodium falciparum pyruvate kinase 0.0037 0.0102 0.5
Giardia lamblia Cathepsin B precursor 0.0264 0.3044 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.0487
Echinococcus granulosus cathepsin b 0.0801 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0189 0.0088
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0198 0.218 0.21
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0075 0.0584 0.0487
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0189 0.0088
Mycobacterium tuberculosis Conserved hypothetical protein 0.0116 0.1126 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0075 0.0584 0.0487
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0189 0.0088
Schistosoma mansoni calpain (C02 family) 0.0075 0.0584 0.0487
Echinococcus granulosus calpain A 0.0207 0.2296 0.2217
Echinococcus granulosus calpain 5 0.0075 0.0584 0.0487
Echinococcus multilocularis hypothetical protein 0.0075 0.0584 0.0584
Onchocerca volvulus 0.0116 0.1126 0.9208
Echinococcus granulosus calpain A 0.0075 0.0584 0.0487
Brugia malayi MH2 domain containing protein 0.0116 0.1123 0.1031
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0065 0.0458 0.036
Leishmania major kinesin, putative 0.0052 0.0294 0.0652
Trypanosoma brucei calpain-like protein, putative 0.0075 0.0584 0.164
Mycobacterium ulcerans putative transglutaminase-like protein 0.0116 0.1126 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3319 0.3319
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0505 0.0407
Trypanosoma brucei calpain-like protein, putative 0.0075 0.0584 0.164
Mycobacterium tuberculosis Hypothetical protein 0.0116 0.1126 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.164
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0075 0.0584 0.0487
Schistosoma mansoni hypothetical protein 0.0058 0.0373 0.0274
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.164
Brugia malayi RNA binding protein 0.0068 0.0505 0.0407
Loa Loa (eye worm) calpain 0.0075 0.0584 0.0487
Schistosoma mansoni hypothetical protein 0.019 0.2077 0.1995
Entamoeba histolytica protein kinase, putative 0.0052 0.0294 0.5
Schistosoma mansoni calpain-7 (C02 family) 0.0075 0.0584 0.0487
Giardia lamblia Hypothetical protein 0.0116 0.1126 0.3479
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0075 0.0584 0.164
Brugia malayi calpain 7 0.0075 0.0584 0.0487

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.
 
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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