Detailed information for compound 1494009

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.335 | Formula: C12H14FN5O2S
  • H donors: 3 H acceptors: 2 LogP: 1.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=S)N/N=C/1\C(=O)N(c2c1cc(F)cc2)CN(C)C
  • InChi: 1S/C12H14FN5O2S/c1-17(2)6-18-9-4-3-7(13)5-8(9)10(11(18)19)14-15-12(21)16-20/h3-5,20H,6H2,1-2H3,(H2,15,16,21)/b14-10-
  • InChiKey: BJEJVKNAUMLZDA-UVTDQMKNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.006 0.006
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0023 0.0147 0.0147
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0443 0.4846 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.038 0.038
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.038 0.038
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0079 0.0767 0.1583
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.006 0.0402
Brugia malayi Cytochrome P450 family protein 0.0047 0.0413 0.0852
Schistosoma mansoni acetolactate synthase 0.0378 0.4124 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.038 0.0922
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.006 0.022
Schistosoma mansoni hypothetical protein 0.0031 0.023 0.0558
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0443 0.4846 1
Treponema pallidum pyruvate oxidoreductase 0.0064 0.0607 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0174 0.1839 0.5
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0253 0.2724 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.038 0.0922
Schistosoma mansoni hypothetical protein 0.0031 0.023 0.0558
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0023 0.0147 0.0988
Mycobacterium ulcerans 2-oxoglutarate ferredoxin oxidoreductase subunit beta 0.0064 0.0607 0.1252
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0976 0.2013
Plasmodium vivax acyl-CoA synthetase, putative 0.0253 0.2724 1
Schistosoma mansoni hypothetical protein 0.0067 0.063 0.1529
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.023 0.023
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0189 0.2007 0.4142
Schistosoma mansoni hypothetical protein 0.0167 0.1759 0.4265
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.038 0.038
Brugia malayi Isocitrate dehydrogenase 0.0016 0.006 0.0123
Echinococcus multilocularis neuropeptide s receptor 0.0903 1 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0976 0.3377
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0143 0.1489 1
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0023 0.0147 0.0988
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.006 0.006
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.006 0.0123
Loa Loa (eye worm) cytochrome P450 family protein 0.0047 0.0413 0.143
Echinococcus granulosus GPCR family 2 0.0031 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0067 0.063 0.2182
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.023 0.023
Echinococcus multilocularis geminin 0.0167 0.1759 0.1759
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.006 0.0402
Loa Loa (eye worm) ILVBL protein 0.0268 0.2889 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.006 0.006
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0143 0.1489 1
Echinococcus multilocularis GPCR, family 2 0.0031 0.023 0.023
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.006 0.4065
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.023 0.023
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0143 0.1489 0.5465
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.038 0.1316
Leishmania major T-complex protein 1, beta subunit, putative 0.0023 0.0147 0.054
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.006 0.4065
Schistosoma mansoni acetolactate synthase 0.0378 0.4124 1
Loa Loa (eye worm) T-complex protein 1 0.0023 0.0147 0.0509
Toxoplasma gondii t-complex protein beta subunit 0.0023 0.0147 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.023 0.0475
Echinococcus multilocularis neuropeptide receptor A26 0.0903 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0443 0.4846 1
Mycobacterium ulcerans hypothetical protein 0.0443 0.4846 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.038 0.0785
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.006 0.0207
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0253 0.2724 0.5621
Echinococcus granulosus geminin 0.0167 0.1759 0.1759
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0443 0.4846 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.006 0.0402
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0254 0.2729 0.9445
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0064 0.0607 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.038 0.0922
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0976 0.3377
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.006 0.006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0976 0.2013
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0147 0.0357
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0443 0.4846 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.0147 0.0304
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0143 0.1489 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1839 0.6366
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0023 0.0147 0.0147
Echinococcus granulosus neuropeptide receptor A26 0.0903 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.006 0.0145
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.023 0.023
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.063 0.1301
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.023 0.0796
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.038 0.038
Plasmodium falciparum T-complex protein 1 subunit beta 0.0023 0.0147 0.0328
Mycobacterium ulcerans hypothetical protein 0.0143 0.1489 0.3072
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0064 0.0607 1
Schistosoma mansoni hypothetical protein 0.0031 0.023 0.0558
Plasmodium falciparum acyl-CoA synthetase 0.0253 0.2724 1
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0147 0.0357
Schistosoma mansoni hypothetical protein 0.0031 0.023 0.0558
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0079 0.0767 0.1583
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.006 0.0402
Loa Loa (eye worm) hypothetical protein 0.0031 0.023 0.0796
Mycobacterium ulcerans acetolactate synthase 0.0253 0.2724 0.5621
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0023 0.0147 0.0357
Schistosoma mansoni hypothetical protein 0.0167 0.1759 0.4265
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0443 0.4846 1
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0023 0.0147 0.0328
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.006 0.006
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0253 0.2724 0.5621
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0443 0.4846 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.006 0.006
Brugia malayi N-terminal motif family protein 0.0174 0.1839 0.3795
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0064 0.0607 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.023 0.0475
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0064 0.0607 0.1252
Brugia malayi T-complex protein 1, beta subunit 0.0023 0.0147 0.0304
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0143 0.1489 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.006 0.0123

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 599.15 uM Cytotoxicity against human MT4 cells after 5 days by spectrophotometry ChEMBL. 21093117
MIC (functional) = 10.05 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by agar dilution method ChEMBL. 21093117

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.