Detailed information for compound 1082484

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.462 | Formula: C22H30IN3O2S
  • H donors: 1 H acceptors: 1 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CC1OCCN(C1)Cc1c(C)[nH]c(=O)c(c1Sc1cc(C)cc(c1)C)I)C
  • InChi: 1S/C22H30IN3O2S/c1-14-8-15(2)10-18(9-14)29-21-19(16(3)24-22(27)20(21)23)13-26-6-7-28-17(12-26)11-25(4)5/h8-10,17H,6-7,11-13H2,1-5H3,(H,24,27)
  • InChiKey: BURAYOIJVQWRTF-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
Brugia malayi beta-lactamase family protein 0.0116 0.0686 0.1523
Echinococcus granulosus Excitatory amino acid transporter 0.037 0.2511 0.25
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.011 0.0096
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0123 0.011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Schistosoma mansoni smad1 5 8 and 0.0043 0.016 0.016
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.014 0.0856 1
Echinococcus granulosus excitatory amino acid transporter 2 0.037 0.2511 0.25
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0123 0.011
Echinococcus multilocularis sodium:dicarboxylate symporter 0.037 0.2511 0.25
Schistosoma mansoni tar DNA-binding protein 0.0201 0.13 0.13
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0164 0.103 0.103
Onchocerca volvulus 0.0116 0.0686 0.2578
Brugia malayi RNA binding protein 0.0201 0.13 0.2932
Loa Loa (eye worm) hypothetical protein 0.0043 0.0158 0.0362
Echinococcus multilocularis Smad4 0.0043 0.016 0.0147
Echinococcus granulosus excitatory amino acid transporter 2 0.037 0.2511 0.25
Leishmania major hypothetical protein, conserved 0.0116 0.0686 0.5
Echinococcus multilocularis lamin dm0 0.0028 0.0052 0.0038
Loa Loa (eye worm) beta-lactamase 0.0116 0.0686 0.1566
Brugia malayi RNA recognition motif domain containing protein 0.0201 0.13 0.2932
Loa Loa (eye worm) excitatory amino acid transporter 0.037 0.2511 0.5734
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0052 0.0119
Loa Loa (eye worm) MH2 domain-containing protein 0.063 0.4378 1
Schistosoma mansoni lamin 0.0028 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0041 0.0145 0.033
Schistosoma mansoni smad1 5 8 and 0.0043 0.016 0.016
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.0856 0.0378
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.1907 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Brugia malayi Bromodomain containing protein 0.0038 0.0127 0.0241
Brugia malayi Excitatory amino acid transporter 0.037 0.2511 0.5712
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0201 0.13 0.2968
Schistosoma mansoni bromodomain containing protein 0.0063 0.0307 0.0307
Echinococcus granulosus tumor protein p63 0.0361 0.2449 0.2439
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0116 0.0686 0.1523
Loa Loa (eye worm) MH1 domain-containing protein 0.0043 0.016 0.0366
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0043 0.016 0.0147
Echinococcus granulosus smad 0.0043 0.016 0.0147
Brugia malayi intermediate filament protein 0.0028 0.0052 0.0068
Echinococcus granulosus tar DNA binding protein 0.0201 0.13 0.1288
Loa Loa (eye worm) hypothetical protein 0.0071 0.036 0.0823
Loa Loa (eye worm) MH2 domain-containing protein 0.0043 0.016 0.0366
Schistosoma mansoni lamin 0.0028 0.0052 0.0052
Echinococcus granulosus Smad4 0.0043 0.016 0.0147
Echinococcus granulosus TGF beta signal transducer SmadC 0.0043 0.016 0.0147
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0052 0.0119
Echinococcus multilocularis musashi 0.0028 0.0052 0.0038
Echinococcus granulosus neutral amino acid transporter 0.037 0.2511 0.25
Echinococcus multilocularis mothers against decapentaplegic 5 0.0043 0.016 0.0147
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0281 0.0268
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.037 0.2511 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Brugia malayi Bromodomain containing protein 0.0075 0.0391 0.0846
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0281 0.0268
Echinococcus multilocularis excitatory amino acid transporter 3 0.037 0.2511 0.25
Loa Loa (eye worm) hypothetical protein 0.0053 0.0232 0.053
Echinococcus multilocularis lamin 0.0028 0.0052 0.0038
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0123 0.0123
Trypanosoma cruzi hypothetical protein, conserved 0.0116 0.0686 0.5
Echinococcus granulosus neutral amino acid transporter A 0.037 0.2511 0.25
Brugia malayi MH2 domain containing protein 0.0043 0.016 0.0316
Echinococcus granulosus beta LACTamase domain containing family member 0.0116 0.0686 0.0673
Echinococcus multilocularis tumor protein p63 0.0361 0.2449 0.2439
Echinococcus multilocularis neutral amino acid transporter A 0.037 0.2511 0.25
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0164 0.103 0.1018
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.1907 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Chlamydia trachomatis glutamate symporter 0.037 0.2511 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.13 0.13
Echinococcus granulosus intermediate filament protein 0.0028 0.0052 0.0038
Brugia malayi TAR-binding protein 0.0201 0.13 0.2932
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0052 0.0068
Loa Loa (eye worm) hypothetical protein 0.0038 0.0128 0.0291
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0741 0.518 1
Brugia malayi MH1 domain containing protein 0.0043 0.016 0.0316
Schistosoma mansoni intermediate filament proteins 0.0028 0.0052 0.0052
Schistosoma mansoni tar DNA-binding protein 0.0201 0.13 0.13
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.037 0.2511 0.25
Brugia malayi MH2 domain containing protein 0.063 0.4378 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.0856 1
Echinococcus multilocularis smad 0.0043 0.016 0.0147
Trypanosoma cruzi hypothetical protein, conserved 0.0116 0.0686 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0048 0.011
Onchocerca volvulus 0.0116 0.0686 0.2578
Schistosoma mansoni hypothetical protein 0.0038 0.0123 0.0123
Echinococcus granulosus neutral amino acid transporter A 0.037 0.2511 0.25
Brugia malayi Smad1 0.0043 0.016 0.0316
Brugia malayi MH1 domain containing protein 0.0043 0.016 0.0316
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0043 0.016 0.016
Brugia malayi PHD-finger family protein 0.0025 0.0031 0.002
Loa Loa (eye worm) hypothetical protein 0.0024 0.0022 0.0051
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Echinococcus granulosus lamin dm0 0.0028 0.0052 0.0038
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Onchocerca volvulus 0.0116 0.0686 0.2578
Echinococcus multilocularis microtubule associated protein 2 0.1412 1 1
Brugia malayi beta-lactamase family protein 0.0116 0.0686 0.1523
Trypanosoma brucei hypothetical protein, conserved 0.0116 0.0686 0.5
Onchocerca volvulus Excitatory amino acid transporter homolog 0.037 0.2511 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0116 0.0686 0.1566
Echinococcus multilocularis tar DNA binding protein 0.0201 0.13 0.1288
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.037 0.2511 0.2511
Echinococcus granulosus Excitatory amino acid transporter 0.037 0.2511 0.25
Brugia malayi beta-lactamase 0.0116 0.0686 0.1523
Echinococcus granulosus lamin 0.0028 0.0052 0.0038
Loa Loa (eye worm) transcription factor SMAD2 0.063 0.4378 1
Loa Loa (eye worm) nuclear factor I 0.0024 0.0022 0.0051
Echinococcus multilocularis excitatory amino acid transporter 2 0.037 0.2511 0.25
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.1907 1
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.1907 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Schistosoma mansoni smad 0.0043 0.016 0.016
Brugia malayi MH2 domain containing protein 0.0043 0.016 0.0316
Echinococcus multilocularis neutral amino acid transporter A 0.037 0.2511 0.25
Echinococcus granulosus sodium:dicarboxylate symporter 0.037 0.2511 0.25
Echinococcus multilocularis neutral amino acid transporter A 0.037 0.2511 0.25
Echinococcus multilocularis Excitatory amino acid transporter 0.037 0.2511 0.25
Onchocerca volvulus 0.0053 0.0232 0.0732
Brugia malayi hypothetical protein 0.0038 0.0123 0.0232
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0014 0.0014
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.011 0.0096
Loa Loa (eye worm) Smad1 0.0043 0.016 0.0366
Plasmodium vivax hypothetical protein, conserved 0.0116 0.0686 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.037 0.2511 0.25
Echinococcus granulosus mothers against decapentaplegic 5 0.0043 0.016 0.0147
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0164 0.103 0.1018
Loa Loa (eye worm) TAR-binding protein 0.0201 0.13 0.2968
Schistosoma mansoni Smad4 0.0043 0.016 0.016
Echinococcus multilocularis Excitatory amino acid transporter 0.037 0.2511 0.25
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0116 0.0686 0.0686
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.037 0.2511 0.406
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0116 0.0686 0.0686
Loa Loa (eye worm) hypothetical protein 0.0028 0.0052 0.0119
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0232 0.0232
Echinococcus multilocularis excitatory amino acid transporter 2 0.037 0.2511 0.25
Schistosoma mansoni tar DNA-binding protein 0.0201 0.13 0.13
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.1907 1
Schistosoma mansoni tar DNA-binding protein 0.0201 0.13 0.13
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0164 0.103 0.103
Toxoplasma gondii ABC1 family protein 0.0116 0.0686 0.5
Schistosoma mansoni smad1 5 8 and 0.0043 0.016 0.016
Loa Loa (eye worm) RNA binding protein 0.0201 0.13 0.2968
Echinococcus multilocularis beta LACTamase domain containing family member 0.0116 0.0686 0.0673
Loa Loa (eye worm) hypothetical protein 0.0116 0.0686 0.1566
Schistosoma mansoni microtubule-associated protein tau 0.1412 1 1

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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