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

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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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