Detailed information for compound 1494008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.671 | Formula: C23H25N5O3S3
  • H donors: 2 H acceptors: 3 LogP: 4.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: C/C(=N\NC(=O)c1sc(=S)n(c1N)c1ccccc1)/c1ccc(cc1)S(=O)(=O)N1CCCCC1
  • InChi: 1S/C23H25N5O3S3/c1-16(17-10-12-19(13-11-17)34(30,31)27-14-6-3-7-15-27)25-26-22(29)20-21(24)28(23(32)33-20)18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-15,24H2,1H3,(H,26,29)/b25-16+
  • InChiKey: IZOLBQDJTFVEIU-PCLIKHOPSA-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 Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.2472 0.2472
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0106 0.2062 0.1684
Mycobacterium ulcerans hypothetical protein 0.0334 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0334 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0106 0.2062 0.2062
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0334 1 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0334 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0108 0.2143 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0049 0.0079 0.0079
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0334 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0108 0.2143 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0108 0.2143 0.4257
Echinococcus multilocularis geminin 0.0167 0.4205 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0191 0.5034 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0143 0.3357 0.3357
Schistosoma mansoni acetolactate synthase 0.0285 0.8311 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0191 0.5034 0.4994
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0106 0.2062 0.2062
Toxoplasma gondii thioredoxin reductase 0.0046 0 0.5
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0049 0.0079 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0106 0.2062 0.2062
Mycobacterium ulcerans acetolactate synthase 0.0191 0.5034 0.4994
Echinococcus granulosus geminin 0.0167 0.4205 1
Mycobacterium ulcerans hypothetical protein 0.0108 0.2143 0.208
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.2472 0.2472
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0191 0.5034 1
Plasmodium falciparum acyl-CoA synthetase 0.0191 0.5034 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0108 0.2143 1
Treponema pallidum pyruvate oxidoreductase 0.0049 0.0079 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0108 0.2143 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0106 0.2062 0.2062
Mycobacterium tuberculosis Probable reductase 0.0106 0.2062 0.2062
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0049 0.0079 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.4205 0.1423
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5
Schistosoma mansoni acetolactate synthase 0.0285 0.8311 1
Loa Loa (eye worm) ILVBL protein 0.0202 0.542 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0106 0.2062 0.2062
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0191 0.5045 0.9308
Schistosoma mansoni hypothetical protein 0.0167 0.4205 0.1423
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0334 1 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0334 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0191 0.5034 0.4994
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0059 0.0454 0.0378
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.2472 0.2114
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.2472 0.2472
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0049 0.0079 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 60.1 uM Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay ChEMBL. 21093116

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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