Detailed information for compound 1102904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.662 | Formula: C25H39N3OS
  • H donors: 2 H acceptors: 3 LogP: 8.55 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC(C/C=C\CCCCCCCc1nnc(s1)Nc1ccccc1)O
  • InChi: 1S/C25H39N3OS/c1-2-3-4-14-19-23(29)20-15-9-7-5-6-8-10-16-21-24-27-28-25(30-24)26-22-17-12-11-13-18-22/h9,11-13,15,17-18,23,29H,2-8,10,14,16,19-21H2,1H3,(H,26,28)/b15-9-
  • InChiKey: JQOPGBMNLIQVHR-DHDCSXOGSA-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 TAR-binding protein 0.0138 0.262 0.262
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0667 0.0637
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0201 0.398 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1376 0.6812
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0033 0.0033
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Brugia malayi Cytochrome P450 family protein 0.0018 0.0033 0.0033
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0226 0.0975
Schistosoma mansoni cytochrome P450 0.0018 0.0033 0.0002
Echinococcus multilocularis 0.0018 0.0033 0.0001
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Loa Loa (eye worm) TAR-binding protein 0.0138 0.262 0.262
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0667 0.0637
Brugia malayi beta-lactamase 0.0037 0.0435 0.0435
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0869 0.0869
Brugia malayi cytochrome P450 0.0018 0.0033 0.0033
Echinococcus multilocularis protein kinase shaggy 0.011 0.2004 0.1978
Onchocerca volvulus 0.0037 0.0435 0.0752
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0472 0.044
Loa Loa (eye worm) hypothetical protein 0.0038 0.0472 0.0472
Schistosoma mansoni lamin 0.0031 0.0307 0.0696
Loa Loa (eye worm) hypothetical protein 0.003 0.0295 0.0295
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.011 0.2004 0.4993
Mycobacterium ulcerans aldehyde dehydrogenase 0.0201 0.398 1
Echinococcus granulosus survival motor neuron protein 1 0.0481 1 1
Schistosoma mansoni tar DNA-binding protein 0.0138 0.262 0.6553
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1376 0.3401
Giardia lamblia Kinase, CMGC GSK 0.011 0.2004 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0435 0.0862
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0667 0.0667
Mycobacterium ulcerans beta-lactamase 0.0037 0.0435 0.1017
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0435 0.1019
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0472 0.044
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0482 0.0482
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0472 0.1112
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0667 0.0637
Onchocerca volvulus 0.0037 0.0435 0.0752
Plasmodium vivax glycogen synthase kinase 3, putative 0.011 0.2004 1
Echinococcus granulosus intermediate filament protein 0.0031 0.0307 0.0276
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.1376 0.5997
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0226 0.0226
Echinococcus granulosus tar DNA binding protein 0.0138 0.262 0.2596
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0472 0.044
Giardia lamblia Kinase, CMGC GSK 0.011 0.2004 1
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0435 0.0862
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0039 0.0482 0.0482
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1376 0.6812
Loa Loa (eye worm) CMGC/GSK protein kinase 0.011 0.2004 0.2004
Mycobacterium ulcerans lipase LipD 0.0037 0.0435 0.1017
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0435 0.0862
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.008 0.1376 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0472 0.0233
Brugia malayi intracellular kinase 0.011 0.2004 0.2004
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0472 0.0233
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0072 0.1195 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0201 0.398 0.8477
Entamoeba histolytica myo-inositol monophosphatase, putative 0.008 0.1376 0.5901
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0072 0.1195 0.2494
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0472 0.2223
Brugia malayi MH2 domain containing protein 0.0122 0.2263 0.2263
Brugia malayi beta-lactamase family protein 0.0037 0.0435 0.0435
Loa Loa (eye worm) RNA binding protein 0.0138 0.262 0.262
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0472 0.111
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0435 0.2037
Brugia malayi Cytochrome P450 family protein 0.0027 0.0226 0.0226
Schistosoma mansoni survival motor neuron protein 0.0098 0.1757 0.4369
Loa Loa (eye worm) beta-lactamase 0.0037 0.0435 0.0435
Onchocerca volvulus 0.0098 0.1757 0.8547
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0435 0.0435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0667 0.1608
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0667 0.0637
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.011 0.2004 0.4993
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0033 0.0033
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0435 0.0404
Toxoplasma gondii ABC1 family protein 0.0037 0.0435 0.1017
Loa Loa (eye worm) hypothetical protein 0.0018 0.0033 0.0033
Schistosoma mansoni inositol monophosphatase 0.008 0.1376 0.3403
Echinococcus granulosus protein kinase shaggy 0.011 0.2004 0.1978
Brugia malayi beta-lactamase family protein 0.0037 0.0435 0.0435
Toxoplasma gondii aldehyde dehydrogenase 0.0201 0.398 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0435 0.0862
Schistosoma mansoni hypothetical protein 0.0018 0.0033 0.0002
Echinococcus granulosus inositol monophosphatase 1 0.008 0.1376 0.1348
Entamoeba histolytica protein kinase domain containing protein 0.011 0.2004 1
Brugia malayi Inositol-1 0.008 0.1376 0.1376
Schistosoma mansoni hypothetical protein 0.0039 0.0482 0.1138
Echinococcus multilocularis inositol monophosphatase 1 0.008 0.1376 0.1348
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0435 0.0862
Echinococcus multilocularis lamin 0.0031 0.0307 0.0276
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0226 0.0487
Onchocerca volvulus 0.0037 0.0435 0.0752
Echinococcus granulosus lamin dm0 0.0031 0.0307 0.0276
Schistosoma mansoni tar DNA-binding protein 0.0138 0.262 0.6553
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0472 0.044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0869 0.0869
Mycobacterium ulcerans aldehyde dehydrogenase 0.0201 0.398 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.0307 0.0696
Schistosoma mansoni hypothetical protein 0.0098 0.1757 0.4369
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0472 0.0472
Brugia malayi Cytochrome P450 family protein 0.0027 0.0226 0.0226
Echinococcus granulosus cytochrome P450 2K1 0.0018 0.0033 0.0001
Echinococcus granulosus geminin 0.0181 0.3545 0.3524
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0226 0.0226
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0307 0.0307
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0472 0.2223
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0033 0.0033
Loa Loa (eye worm) CMGC/GSK protein kinase 0.011 0.2004 0.2004
Schistosoma mansoni hypothetical protein 0.0181 0.3545 0.8898
Trypanosoma brucei protein kinase, putative 0.011 0.2004 1
Entamoeba histolytica protein kinase, putative 0.011 0.2004 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.4689 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0226 0.0226
Schistosoma mansoni tar DNA-binding protein 0.0138 0.262 0.6553
Trichomonas vaginalis inositol monophosphatase, putative 0.008 0.1376 0.5997
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.2263 0.2263
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0098 0.1757 0.1757
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0201 0.398 0.3961
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0435 0.1019
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.011 0.2004 0.4994
Mycobacterium tuberculosis Conserved protein 0.0037 0.0435 0.0862
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0307 0.0307
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0435 0.2037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0667 0.1608
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0472 0.1112
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0226 0.0975
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0201 0.398 0.3961
Loa Loa (eye worm) hypothetical protein 0.0031 0.0307 0.0307
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.2263 0.2263
Trichomonas vaginalis CMGC family protein kinase 0.011 0.2004 1
Schistosoma mansoni inositol monophosphatase 0.008 0.1376 0.3403
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0472 0.044
Mycobacterium tuberculosis Conserved protein 0.0037 0.0435 0.0862
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0435 0.0435
Brugia malayi RNA binding protein 0.0138 0.262 0.262
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.011 0.2004 1
Echinococcus multilocularis lamin dm0 0.0031 0.0307 0.0276
Schistosoma mansoni aldehyde dehydrogenase 0.0201 0.398 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0472 0.044
Echinococcus granulosus glycogen synthase kinase 3 beta 0.011 0.2004 0.1978
Loa Loa (eye worm) hypothetical protein 0.0481 1 1
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0226 0.0975
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0435 0.1017
Loa Loa (eye worm) hypothetical protein 0.0037 0.0435 0.0435
Loa Loa (eye worm) cytochrome P450 0.0018 0.0033 0.0033
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0057 0.0869 0.0869
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.008 0.1376 0.6812
Mycobacterium leprae Probable lipase LipE 0.0037 0.0435 0.3458
Leishmania major cytochrome p450-like protein 0.0027 0.0226 0.0487
Trichomonas vaginalis CMGC family protein kinase 0.011 0.2004 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0435 0.0862
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0869 0.0869
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0472 0.2223
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.008 0.1376 0.3401
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.262 0.262
Brugia malayi Cytochrome P450 family protein 0.0057 0.087 0.087
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0435 0.0862
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0667 0.0667
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0435 0.0404
Schistosoma mansoni tar DNA-binding protein 0.0138 0.262 0.6553
Echinococcus multilocularis geminin 0.0181 0.3545 0.3524
Echinococcus granulosus lamin 0.0031 0.0307 0.0276
Echinococcus multilocularis musashi 0.0031 0.0307 0.0276
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.008 0.1376 0.3401
Trichomonas vaginalis myo inositol monophosphatase, putative 0.008 0.1376 0.5997
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0435 0.3458
Schistosoma mansoni aldehyde dehydrogenase 0.0201 0.398 1
Leishmania major hypothetical protein, conserved 0.0037 0.0435 0.1017
Loa Loa (eye worm) inositol-1 0.008 0.1376 0.1376
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0435 0.2037
Onchocerca volvulus 0.011 0.2004 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0435 0.1017
Schistosoma mansoni tar DNA-binding protein 0.0138 0.262 0.6553
Mycobacterium ulcerans aldehyde dehydrogenase 0.0201 0.398 1
Schistosoma mansoni lamin 0.0031 0.0307 0.0696
Echinococcus multilocularis tar DNA binding protein 0.0138 0.262 0.2596
Echinococcus multilocularis survival motor neuron protein 1 0.0481 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.262 0.262
Brugia malayi intermediate filament protein 0.0031 0.0307 0.0307
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0435 0.0862
Mycobacterium ulcerans hypothetical protein 0.0037 0.0435 0.1017
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0472 0.0233
Entamoeba histolytica protein kinase domain containing protein 0.011 0.2004 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0667 0.1608
Plasmodium falciparum glycogen synthase kinase 3 0.011 0.2004 0.5
Schistosoma mansoni hypothetical protein 0.0181 0.3545 0.8898
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.011 0.2004 0.1978

Activities

Activity type Activity value Assay description Source Reference
IZ (functional) = 25.1 mm Antifungal activity against Candida albicans after 48 hrs by disk diffusion method ChEMBL. 20172722
IZ (functional) = 25.5 mm Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by disc diffusion method ChEMBL. 20172722
MBC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs ChEMBL. 20172722
MFC (functional) = 25 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by two fold dilution technique ChEMBL. 20172722
MIC (functional) = 6.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 hrs by two fold dilution technique ChEMBL. 20172722
MIC (functional) = 12.5 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by two fold dilution technique ChEMBL. 20172722

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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