Detailed information for compound 940119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.707 | Formula: C28H40Cl2N8S2
  • H donors: 2 H acceptors: 0 LogP: 6.44 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCC/N=C(/N/N=C/c1c2ccccc2c(c2c1cccc2)/C=N/N/C(=N/CCCN(C)C)/S)\S)C.Cl.Cl
  • InChi: 1S/C28H38N8S2.2ClH/c1-35(2)17-9-15-29-27(37)33-31-19-25-21-11-5-7-13-23(21)26(24-14-8-6-12-22(24)25)20-32-34-28(38)30-16-10-18-36(3)4;;/h5-8,11-14,19-20H,9-10,15-18H2,1-4H3,(H2,29,33,37)(H2,30,34,38);2*1H/b31-19+,32-20+;;
  • InChiKey: UCRUXJAPMWZWKI-VLZNXZFCSA-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
Schistosoma mansoni alpha-glucosidase 0.0142 0.0653 0.4801
Onchocerca volvulus 0.023 0.1136 1
Schistosoma mansoni hypothetical protein 0.0271 0.136 1
Entamoeba histolytica aminopeptidase, putative 0.0068 0.0242 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0071 0.054
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0071 0.0336
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0192 0.0514
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Echinococcus granulosus snurportin 1 0.0271 0.136 0.6449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0112 0.0825
Schistosoma mansoni importin beta-1 0.0025 0.0008 0.0062
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0165 0.078 0.5733
Echinococcus granulosus lysosomal alpha glucosidase 0.0165 0.078 0.3697
Onchocerca volvulus 0.0068 0.0242 0.2129
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0071 0.054
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0068 0.0242 0.1147
Echinococcus multilocularis importin subunit beta 1 0.0025 0.0008 0.004
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0071 0.054
Toxoplasma gondii hypothetical protein 0.1839 1 1
Brugia malayi glutaminase DH11.1 0.024 0.1193 0.9088
Trypanosoma cruzi Aminopeptidase M1, putative 0.0068 0.0242 0.0648
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0867 0.6606
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0192 0.0192
Echinococcus multilocularis neuropeptide s receptor 0.0407 0.2109 1
Echinococcus multilocularis neuropeptide receptor A26 0.0407 0.2109 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0192 0.1411
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Loa Loa (eye worm) peptidase family M1 containing protein 0.0186 0.0894 0.6577
Loa Loa (eye worm) hypothetical protein 0.0206 0.1005 0.7392
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0112 0.0825
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0068 0.0242 0.1843
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0242 0.0648
Treponema pallidum polypeptide deformylase (def) 0.1839 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0063 0.0296
Loa Loa (eye worm) hypothetical protein 0.0044 0.0111 0.0814
Schistosoma mansoni hypothetical protein 0.0172 0.0816 0.6002
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0071 0.054
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0068 0.0242 0.0648
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0192 0.091
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0192 0.0192
Echinococcus granulosus geminin 0.0172 0.0816 0.387
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0148 0.1085
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0044 0.0111 0.0814
Schistosoma mansoni alpha-glucosidase 0.0142 0.0653 0.4801
Schistosoma mansoni hypothetical protein 0.0035 0.0063 0.046
Loa Loa (eye worm) hypothetical protein 0.0025 0.0008 0.0062
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0702 0.3735 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0063 0.046
Brugia malayi Importin beta-1 subunit 0.0025 0.0008 0.0065
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Trypanosoma cruzi Peptide deformylase 2, putative 0.0702 0.3735 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1839 1 0.5
Brugia malayi Peptidase family M1 containing protein 0.023 0.1136 0.8657
Trypanosoma brucei Peptide deformylase 2 0.0702 0.3735 1
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Echinococcus multilocularis lysosomal alpha glucosidase 0.0165 0.078 0.3697
Toxoplasma gondii HEAT repeat-containing protein 0.0025 0.0008 0.0008
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0071 0.0336
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0071 0.019
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0068 0.0242 0.1779
Trichomonas vaginalis maltase-glucoamylase, putative 0.0037 0.0071 0.054
Echinococcus multilocularis lysosomal alpha glucosidase 0.0165 0.078 0.3697
Echinococcus granulosus importin subunit beta 1 0.0025 0.0008 0.004
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0271 0.136 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1839 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0702 0.3735 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0044 0.0111 0.0297
Plasmodium falciparum peptide deformylase 0.1839 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0071 0.054
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0112 0.0825
Schistosoma mansoni alpha glucosidase 0.0037 0.0071 0.0522
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Echinococcus multilocularis geminin 0.0172 0.0816 0.387
Trichomonas vaginalis alpha-glucosidase, putative 0.0037 0.0071 0.054
Schistosoma mansoni hypothetical protein 0.0035 0.0059 0.0436
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0008 0.0023
Loa Loa (eye worm) glutaminase 0.024 0.1193 0.8773
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0071 0.0522
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0071 0.019
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0044 0.0111 0.0525
Brugia malayi Glycosyl hydrolases family 31 protein 0.0165 0.078 0.594
Plasmodium vivax importin-beta 2, putative 0.0025 0.0008 0.0008
Schistosoma mansoni glutaminase 0.024 0.1193 0.8773
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0059 0.0452
Loa Loa (eye worm) hypothetical protein 0.0051 0.0148 0.1085
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0071 0.0469
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Schistosoma mansoni hypothetical protein 0.0172 0.0816 0.6002
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0068 0.0242 0.0648
Loa Loa (eye worm) hypothetical protein 0.0162 0.0763 0.5612
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0112 0.0532
Trichomonas vaginalis sucrase-isomaltase, putative 0.0037 0.0071 0.054
Mycobacterium ulcerans aminopeptidase N PepN 0.0068 0.0242 0.0242
Mycobacterium ulcerans peptide deformylase 0.1839 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0068 0.0242 0.1779
Brugia malayi Peptidase family M1 containing protein 0.0068 0.0242 0.1843
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0192 0.0192
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0192 0.091
Mycobacterium ulcerans glutaminase 0.024 0.1193 0.1193
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Echinococcus multilocularis aminopeptidase N 0.023 0.1136 0.5389
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0148 0.1124
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1839 1 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0702 0.3735 1
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0536 0.3943
Trypanosoma brucei glucosidase, putative 0.0037 0.0071 0.019
Onchocerca volvulus Glucosylceramidase homolog 0.0172 0.0816 0.7182
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0068 0.0242 0.0648
Trypanosoma brucei Aminopeptidase M1, putative 0.0068 0.0242 0.0648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0112 0.0825
Brugia malayi MH2 domain containing protein 0.0121 0.0536 0.4085
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0071 0.0071
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Leishmania major alpha glucosidase II subunit, putative 0.0037 0.0071 0.019
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0148 0.1124
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0112 0.0532
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0068 0.0242 0.1147
Trypanosoma brucei Polypeptide deformylase 1 0.0702 0.3735 1
Brugia malayi RNA, U transporter 1 0.0072 0.0266 0.2026
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0262 0.1312 1
Onchocerca volvulus 0.0096 0.0396 0.3482
Trichomonas vaginalis glucosylceramidase, putative 0.0262 0.1312 1
Loa Loa (eye worm) glutaminase 2 0.024 0.1193 0.8773
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0063 0.0296
Plasmodium vivax peptide deformylase, putative 0.1839 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0192 0.1411
Echinococcus granulosus neuropeptide s receptor 0.0407 0.2109 1
Leishmania major polypeptide deformylase-like protein, putative 0.0702 0.3735 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0.0071 0.0469
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0071 0.054
Echinococcus granulosus neuropeptide receptor A26 0.0407 0.2109 1
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Loa Loa (eye worm) aminopeptidase N 0.0068 0.0242 0.1779
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0037 0.0071 0.054
Loa Loa (eye worm) hypothetical protein 0.0044 0.0111 0.0814
Plasmodium falciparum importin beta, putative 0.0025 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0035 0.0059 0.0436
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0008 0.0023
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0112 0.0855
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0112 0.0532
Trypanosoma brucei Aminopeptidase M1, putative 0.0068 0.0242 0.0648
Trypanosoma cruzi aminopeptidase, putative 0.0068 0.0242 0.0648
Brugia malayi hypothetical protein 0.0068 0.0242 0.1843
Echinococcus granulosus aminopeptidase N 0.023 0.1136 0.5389
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0112 0.0532
Trichomonas vaginalis glucosylceramidase, putative 0.0172 0.0816 0.6218
Trichomonas vaginalis glucosylceramidase, putative 0.0181 0.0867 0.6606
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0536 0.3943
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0262 0.1312 0.9653
Brugia malayi hypothetical protein 0.0035 0.0063 0.0476
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0192 0.0192
Trichomonas vaginalis glutaminase, putative 0.024 0.1193 0.9088
Echinococcus multilocularis snurportin 1 0.0271 0.136 0.6449
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0068 0.0242 0.1843

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) = 77 % Percent increase in median life span of BDF1 mice with B-16 melanoma at dose 6.00 mg/kg administered intraperitoneally ChEMBL. 6806475
ILS (functional) = 100 % Percent increase in median life span of BDF1 mice with P-388 leukemia at dose 6.25 mg/kg administered intraperitoneally ChEMBL. 6806475

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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