Detailed information for compound 1294959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.552 | Formula: C21H30N4O4S
  • H donors: 2 H acceptors: 3 LogP: 1.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CSCc1ccccc1C
  • InChi: 1S/C21H30N4O4S/c1-4-5-10-25-19(22)18(20(27)23-21(25)28)24(11-12-29-3)17(26)14-30-13-16-9-7-6-8-15(16)2/h6-9H,4-5,10-14,22H2,1-3H3,(H,23,27,28)
  • InChiKey: AHWIXRQUSXGUPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni intermediate filament proteins 0.0032 0.0204 0.0584
Brugia malayi intermediate filament protein 0.0032 0.0204 0.0393
Brugia malayi Calcitonin receptor-like protein seb-1 0.0398 0.4676 1
Entamoeba histolytica hypothetical protein 0.0123 0.1311 1
Schistosoma mansoni hypothetical protein 0.0126 0.135 0.4262
Echinococcus multilocularis lamin 0.0032 0.0204 0.0204
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0022 0.0048
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.1176 1
Brugia malayi exodeoxyribonuclease III family protein 0.0042 0.0329 0.0661
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0042 0.0329 0.5
Brugia malayi MH2 domain containing protein 0.0017 0.0022 0.0003
Schistosoma mansoni hypothetical protein 0.0126 0.135 0.4262
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0179 0.5
Brugia malayi hypothetical protein 0.0123 0.1311 0.2771
Echinococcus multilocularis musashi 0.0032 0.0204 0.0204
Schistosoma mansoni ap endonuclease 0.0042 0.0329 0.0984
Loa Loa (eye worm) hypothetical protein 0.0126 0.135 0.2886
Brugia malayi MH1 domain containing protein 0.0017 0.0022 0.0003
Echinococcus granulosus smad 0.0017 0.0022 0.008
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0022 0.008
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.1176 0.3703
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.1051 0.3304
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0112 0.1176 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0042 0.0329 0.1324
Loa Loa (eye worm) hypothetical protein 0.0032 0.0204 0.0436
Loa Loa (eye worm) Smad1 0.0017 0.0022 0.0048
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0042 0.0329 0.0329
Entamoeba histolytica hypothetical protein 0.0123 0.1311 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.1051 0.2248
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.045 0.045
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0126 0.135 0.2854
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0042 0.0329 0.5525
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.045 0.1433
Toxoplasma gondii exonuclease III APE 0.0042 0.0329 0.5525
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0112 0.1176 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.1051 0.1051
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0398 0.4676 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0179 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.1051 0.2213
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0123 0.1311 0.1311
Echinococcus multilocularis geminin 0.0196 0.2205 0.2205
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.045 0.2721
Leishmania major ATP-dependent phosphofructokinase 0.0112 0.1176 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.045 0.1433
Echinococcus multilocularis 6 phosphofructokinase 0.0112 0.1176 0.1176
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0204 0.0436
Schistosoma mansoni lamin 0.0032 0.0204 0.0584
Echinococcus granulosus intermediate filament protein 0.0032 0.0204 0.0734
Loa Loa (eye worm) hypothetical protein 0.0032 0.0197 0.0421
Echinococcus multilocularis smad 0.0017 0.0022 0.0022
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0126 0.135 0.4852
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0329 0.1504
Echinococcus granulosus geminin 0.0196 0.2205 0.7929
Brugia malayi latrophilin 2 splice variant baaae 0.0272 0.3137 0.6692
Entamoeba histolytica hypothetical protein 0.0123 0.1311 1
Echinococcus granulosus lamin dm0 0.0032 0.0204 0.0734
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.1176 1
Entamoeba histolytica hypothetical protein 0.0123 0.1311 1
Brugia malayi hypothetical protein 0.0243 0.2781 0.5929
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.045 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0126 0.135 0.2886
Schistosoma mansoni survival motor neuron protein 0.005 0.0416 0.1264
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.045 0.2721
Treponema pallidum exodeoxyribonuclease (exoA) 0.0042 0.0329 0.1504
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.2781 0.2781
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.1176 0.8804
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.1176 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.1051 0.1051
Schistosoma mansoni hypothetical protein 0.0272 0.3137 1
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.045 0.1618
Brugia malayi Smad1 0.0017 0.0022 0.0003
Echinococcus multilocularis GPCR, family 2 0.0126 0.135 0.135
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0126 0.135 0.135
Echinococcus granulosus GPCR family 2 0.0126 0.135 0.4852
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.2781 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0042 0.0329 0.1181
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.045 0.2721
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0329 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.045 1
Brugia malayi 6-phosphofructokinase 0.0112 0.1176 0.248
Loa Loa (eye worm) phosphofructokinase 0.0112 0.1176 0.2514
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.045 0.1433
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0123 0.1311 0.4714
Echinococcus granulosus lamin 0.0032 0.0204 0.0734
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0021 0.0045
Schistosoma mansoni transcription factor LCR-F1 0.0123 0.1311 0.4138
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.045 0.1373
Trichomonas vaginalis ap endonuclease, putative 0.0042 0.0329 0.1504
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.045 0.1618
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.1176 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0042 0.0329 1
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0204 0.0393
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.045 0.1433
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0042 0.0329 0.0703
Brugia malayi MH1 domain containing protein 0.0017 0.0022 0.0003
Echinococcus granulosus Smad4 0.0017 0.0022 0.008
Echinococcus multilocularis Smad4 0.0017 0.0022 0.0022
Schistosoma mansoni lamin 0.0032 0.0204 0.0584
Brugia malayi Latrophilin receptor protein 2 0.0126 0.135 0.2854
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.045 0.2721
Brugia malayi MH2 domain containing protein 0.0255 0.293 0.6249
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0112 0.1176 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.045 0.1433
Loa Loa (eye worm) MH2 domain-containing protein 0.0255 0.293 0.6266
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.1176 1
Loa Loa (eye worm) hypothetical protein 0.0398 0.4676 1
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.1176 0.3703
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.1051 0.378
Onchocerca volvulus 0.005 0.0416 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.045 0.1433
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.045 0.0962
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.1176 0.8804
Brugia malayi 6-phosphofructokinase 0.0112 0.1176 0.248
Schistosoma mansoni hypothetical protein 0.005 0.0416 0.1264
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.1051 0.3304
Schistosoma mansoni hypothetical protein 0.0123 0.1311 0.4138
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.1176 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.1051 0.378
Loa Loa (eye worm) transcription factor SMAD2 0.0255 0.293 0.6266
Schistosoma mansoni ap endonuclease 0.0042 0.0329 0.0984
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0126 0.135 0.135
Echinococcus multilocularis lamin dm0 0.0032 0.0204 0.0204
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.045 0.1433
Loa Loa (eye worm) hypothetical protein 0.0243 0.2781 0.5947
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0022 0.0022
Echinococcus granulosus 6 phosphofructokinase 0.0112 0.1176 0.4227
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0204 0.0436
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.1176 0.8804
Schistosoma mansoni hypothetical protein 0.0126 0.135 0.4262
Schistosoma mansoni hypothetical protein 0.0126 0.135 0.4262
Schistosoma mansoni hypothetical protein 0.0196 0.2205 0.701
Trypanosoma brucei protein kinase, putative 0.0052 0.045 0.1433
Brugia malayi MAP kinase sur-1 0.0052 0.045 0.0922
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0022 0.008
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.1176 0.2514
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.1051 0.3304
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0022 0.0022
Brugia malayi MH2 domain containing protein 0.0017 0.0022 0.0003
Schistosoma mansoni hypothetical protein 0.0196 0.2205 0.701
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0416 0.0848
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0398 0.4676 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0112 0.1176 1
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.045 0.045
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.1176 0.2514
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0022 0.0048
Brugia malayi phosphofructokinase 0.0112 0.1176 0.248
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0126 0.135 0.4852
Loa Loa (eye worm) hypothetical protein 0.0272 0.3137 0.6707

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.3115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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