Detailed information for compound 1294972

Basic information

Technical information
  • TDR Targets ID: 1294972
  • Name: STOCK2S-55184
  • MW: 277.385 | Formula: C14H19N3OS
  • H donors: 1 H acceptors: 1 LogP: 2.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1nc2sc3c(c2c(=O)n1N)CCC3
  • InChi: 1S/C14H19N3OS/c1-2-3-4-8-11-16-13-12(14(18)17(11)15)9-6-5-7-10(9)19-13/h2-8,15H2,1H3
  • InChiKey: COQBKORVEATPKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000040909
  • ZINC02308734
  • MLS000071379

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0029 0.0197 0.0526
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.02 0.02
Echinococcus multilocularis kinesin family 1 0.0203 0.2799 0.2799
Schistosoma mansoni polycystin 1-related 0.002 0.0049 0.0049
Echinococcus granulosus lamin dm0 0.0029 0.0197 0.0197
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.02 0.02
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.0344 0.098
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.0344 0.098
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.0344 0.098
Plasmodium falciparum glutathione reductase 0.0047 0.0459 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0344 0.098
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0344 0.0344
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0459 1
Mycobacterium tuberculosis Probable reductase 0.0107 0.1358 0.3871
Schistosoma mansoni rab6-interacting 0.002 0.0049 0.0049
Plasmodium vivax glutathione reductase, putative 0.0047 0.0459 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0026 0.0152 0.0367
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.1536 0.438
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0344 0.1051
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0049 0.0049
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.3508 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0497 0.1599
Onchocerca volvulus 0.0039 0.0344 0.0914
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.1358 0.3871
Loa Loa (eye worm) hypothetical protein 0.0029 0.0188 0.0497
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.1358 0.3871
Loa Loa (eye worm) hypothetical protein 0.0049 0.0497 0.1599
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.02 0.02
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0213 0.4639
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0666 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0344 0.0344
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0459 0.0459
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.0344 0.098
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0344 0.5167
Onchocerca volvulus 0.0039 0.0344 0.0914
Mycobacterium ulcerans beta-lactamase 0.0039 0.0344 0.5167
Leishmania major hypothetical protein, conserved 0.003 0.0213 0.3197
Schistosoma mansoni loxhd1 0.002 0.0049 0.0049
Onchocerca volvulus 0.0029 0.0197 0.0456
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0344 0.0344
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0213 0.4639
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.0666 0.0666
Schistosoma mansoni hypothetical protein 0.0177 0.2404 0.2404
Onchocerca volvulus 0.0235 0.3273 1
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0049 0.0049
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0344 0.1051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.2846 1
Plasmodium falciparum kinesin-5 0.0026 0.0152 0.3314
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.02 0.02
Loa Loa (eye worm) hypothetical protein 0.003 0.0213 0.0584
Echinococcus multilocularis lamin dm0 0.0029 0.0197 0.0197
Echinococcus multilocularis geminin 0.0175 0.2384 0.2384
Brugia malayi beta-lactamase family protein 0.0039 0.0344 0.1208
Brugia malayi Doublecortin family protein 0.002 0.0049 0.0174
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.1536 0.438
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0576 0.0576
Loa Loa (eye worm) glutathione reductase 0.0047 0.0459 0.1463
Brugia malayi Pre-SET motif family protein 0.0206 0.2846 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0344 0.098
Brugia malayi beta-lactamase 0.0039 0.0344 0.1208
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0344 0.1051
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0049 0.0049
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0344 0.1051
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0666 0.0666
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0049 0.0049
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.0344 0.098
Trichomonas vaginalis set domain proteins, putative 0.0235 0.3273 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0576 0.0576
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.1358 0.8502
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0344 0.0344
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0459 0.1463
Echinococcus granulosus RUN 0.002 0.0049 0.0049
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0344 0.7498
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.1358 0.3871
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Brugia malayi Thioredoxin reductase 0.0047 0.0459 0.1612
Brugia malayi intermediate filament protein 0.0029 0.0197 0.0691
Schistosoma mansoni lamin 0.0029 0.0197 0.0197
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.0666 1
Schistosoma mansoni hypothetical protein 0.0175 0.2384 0.2384
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.1536 0.438
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0049 0.1078
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0459 0.0459
Brugia malayi hypothetical protein 0.002 0.0049 0.0174
Echinococcus multilocularis RUN 0.002 0.0049 0.0049
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.1358 0.3871
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0344 0.7498
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0049 0.0049
Onchocerca volvulus 0.003 0.02 0.0467
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.02 0.02
Brugia malayi Pre-SET motif family protein 0.003 0.02 0.0702
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0344 0.1053
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0213 0.4639
Brugia malayi MH2 domain containing protein 0.0124 0.1608 0.565
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0049 0.0049
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0497 0.1745
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0344 0.7498
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.02 0.4358
Onchocerca volvulus 0.0029 0.0197 0.0456
Echinococcus granulosus geminin 0.0175 0.2384 0.2384
Loa Loa (eye worm) hypothetical protein 0.0034 0.0263 0.0762
Giardia lamblia Kinesin-5 0.0026 0.0152 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0213 0.4639
Plasmodium vivax kinesin-5 0.0026 0.0152 0.3314
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.02 0.02
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0551 0.1793
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0197 0.0526
Loa Loa (eye worm) hypothetical protein 0.003 0.02 0.0538
Plasmodium falciparum thioredoxin reductase 0.0047 0.0459 1
Onchocerca volvulus 0.0039 0.0344 0.0914
Mycobacterium ulcerans hypothetical protein 0.0039 0.0344 0.5167
Entamoeba histolytica kinesin, putative 0.0026 0.0152 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.0666 0.2339
Brugia malayi hypothetical protein 0.002 0.0051 0.018
Plasmodium vivax SET domain protein, putative 0.003 0.02 0.4358
Echinococcus multilocularis lamin 0.0029 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Schistosoma mansoni kinesin eg-5 0.0026 0.0152 0.0152
Trypanosoma brucei trypanothione reductase 0.0047 0.0459 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0213 0.4639
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.0666 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0344 0.7498
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.1608 0.5573
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.1358 0.3871
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.0344 0.098
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0213 0.4639
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Mycobacterium tuberculosis Conserved protein 0.0039 0.0344 0.098
Schistosoma mansoni hypothetical protein 0.0175 0.2384 0.2384
Brugia malayi beta-lactamase family protein 0.0039 0.0344 0.1208
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0344 0.1051
Brugia malayi glutathione reductase 0.0047 0.0459 0.1612
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0184 0.0184
Schistosoma mansoni lipoxygenase 0.002 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Leishmania major trypanothione reductase 0.0047 0.0459 0.689
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0213 0.4639
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.1608 0.5573
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0197 0.0526
Brugia malayi hypothetical protein 0.003 0.0213 0.0748
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.0666 0.0666
Brugia malayi hypothetical protein 0.002 0.0049 0.0174
Leishmania major hypothetical protein, conserved 0.0039 0.0344 0.5167
Schistosoma mansoni rab6-interacting 0.002 0.0049 0.0049
Schistosoma mansoni hypothetical protein 0.002 0.0049 0.0049
Schistosoma mansoni lipoxygenase 0.0055 0.0576 0.0576
Trichomonas vaginalis esterase, putative 0.0039 0.0344 0.1051
Schistosoma mansoni lamin 0.0029 0.0197 0.0197
Echinococcus multilocularis musashi 0.0029 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Schistosoma mansoni hypothetical protein 0.0034 0.0263 0.0263
Schistosoma mansoni intermediate filament proteins 0.0029 0.0197 0.0197
Mycobacterium ulcerans lipase LipD 0.0039 0.0344 0.5167
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0497 0.1745
Echinococcus granulosus lamin 0.0029 0.0197 0.0197
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0263 0.0923
Loa Loa (eye worm) hypothetical protein 0.0039 0.0344 0.1053
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0049 0.1078
Toxoplasma gondii ABC1 family protein 0.0039 0.0344 0.7498
Brugia malayi Kinesin motor domain containing protein 0.0026 0.0152 0.0534
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.1536 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0344 0.1208
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.0344 0.098
Echinococcus granulosus kinesin family 1 0.0203 0.2799 0.2799
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0459 0.1308
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0197 0.0691
Toxoplasma gondii kinesin motor domain-containing protein 0.0026 0.0152 0.3314
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.0666 0.1898
Loa Loa (eye worm) beta-lactamase 0.0039 0.0344 0.1053
Echinococcus granulosus intermediate filament protein 0.0029 0.0197 0.0197
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.02 0.02
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0344 0.5167
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0459 1
Toxoplasma gondii thioredoxin reductase 0.0047 0.0459 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 1.4125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference

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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