Detailed information for compound 1494010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.362 | Formula: C13H16FN5O2S
  • H donors: 2 H acceptors: 1 LogP: 1.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CONC(=S)N/N=C\1/c2cc(F)ccc2N(C1=O)CN(C)C
  • InChi: 1S/C13H16FN5O2S/c1-18(2)7-19-10-5-4-8(14)6-9(10)11(12(19)20)15-16-13(22)17-21-3/h4-6H,7H2,1-3H3,(H2,16,17,22)/b15-11-
  • InChiKey: WWFSYBKGGXRBHQ-PTNGSMBKSA-N  

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
Mycobacterium tuberculosis Probable oxidoreductase 0.0123 0.0889 0.0889
Schistosoma mansoni hypothetical protein 0.0179 0.1566 0.0415
Echinococcus multilocularis geminin 0.0179 0.1566 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.0742 0.0742
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0884 1 1
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0506 0.5475 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.0742 0.0742
Plasmodium falciparum acyl-CoA synthetase 0.0506 0.5475 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0286 0.284 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0884 1 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0378 0.3946 0.3946
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.0742 0.0742
Schistosoma mansoni acetolactate synthase 0.0756 0.8461 1
Loa Loa (eye worm) ILVBL protein 0.0535 0.5827 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5
Treponema pallidum pyruvate oxidoreductase 0.0129 0.096 0.5
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0129 0.096 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.0742 0.0742
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0157 0.1301 0.0378
Mycobacterium tuberculosis Probable reductase 0.011 0.0742 0.0742
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0286 0.284 0.5188
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0506 0.5475 0.4994
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0506 0.5475 0.4994
Schistosoma mansoni hypothetical protein 0.0179 0.1566 0.0415
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0286 0.284 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0506 0.5475 1
Mycobacterium ulcerans acetolactate synthase 0.0506 0.5475 0.4994
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5
Toxoplasma gondii thioredoxin reductase 0.0048 0 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0123 0.0889 0.0889
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5
Mycobacterium ulcerans hypothetical protein 0.0286 0.284 0.208
Schistosoma mansoni acetolactate synthase 0.0756 0.8461 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0286 0.284 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0507 0.5485 0.9414
Echinococcus granulosus geminin 0.0179 0.1566 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0884 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0123 0.0889 0.0159
Mycobacterium ulcerans hypothetical protein 0.0884 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.0742 0.0742
Mycobacterium leprae PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH 0.0157 0.1301 0.0604
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0129 0.096 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0123 0.0889 0.0889
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0884 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0286 0.284 1
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0129 0.096 0.096
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0884 1 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0884 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0129 0.096 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 559.69 uM Cytotoxicity against human MT4 cells after 5 days by spectrophotometry ChEMBL. 21093117
MIC (functional) = 9.62 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.

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