Detailed information for compound 1493693

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 629.706 | Formula: C33H39N7O6
  • H donors: 2 H acceptors: 6 LogP: 1.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H](C[C@@H]1n1nnc(c1)CO[C@@H](c1ccnc2c1cc(OC)cc2)[C@H]1CC2CCN1CC2C=C)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C33H39N7O6/c1-4-20-15-38-10-8-21(20)11-28(38)31(24-7-9-34-26-6-5-23(44-3)12-25(24)26)45-18-22-16-40(37-36-22)27-13-30(46-29(27)17-41)39-14-19(2)32(42)35-33(39)43/h4-7,9,12,14,16,20-21,27-31,41H,1,8,10-11,13,15,17-18H2,2-3H3,(H,35,42,43)/t20?,21?,27-,28+,29+,30+,31-/m0/s1
  • InChiKey: RZWDKPPSNLGCSP-PYARVFCQSA-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
Plasmodium falciparum acyl-CoA synthetase 0.0257 0.5211 1
Schistosoma mansoni hypothetical protein 0.0177 0.3231 0.1066
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0449 1 1
Loa Loa (eye worm) ILVBL protein 0.0272 0.5583 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.1532 0.1532
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0192 0.3593 0.3593
Schistosoma mansoni acetolactate synthase 0.0384 0.8371 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Treponema pallidum pyruvate oxidoreductase 0.0065 0.0433 0.5
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0145 0.2423 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0145 0.2423 1
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.008 0.0794 0.0378
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0449 1 1
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0257 0.5211 0.4994
Mycobacterium ulcerans acetolactate synthase 0.0257 0.5211 0.4994
Mycobacterium ulcerans hypothetical protein 0.0145 0.2423 0.208
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0257 0.5211 0.4994
Echinococcus granulosus geminin 0.0177 0.3231 1
Leishmania major phosphonopyruvate decarboxylase-like protein 0.0145 0.2423 0.4649
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.1532 0.1532
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.1532 0.1532
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.1837 0.1837
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.1837 0.1837
Echinococcus multilocularis geminin 0.0177 0.3231 1
Schistosoma mansoni acetolactate synthase 0.0384 0.8371 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0257 0.5222 0.9352
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.1532 0.1532
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0257 0.5211 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.1532 0.1532
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.0065 0.0433 0.5
Toxoplasma gondii thioredoxin reductase 0.0048 0 0.5
Trichomonas vaginalis pyruvate-flavodoxin oxidoreductase, putative 0.0065 0.0433 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0449 1 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.1532 0.0802
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0449 1 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0145 0.2423 1
Mycobacterium tuberculosis Probable reductase 0.0109 0.1532 0.1532
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0449 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0257 0.5211 1
Schistosoma mansoni hypothetical protein 0.0177 0.3231 0.1066
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0449 1 1
Mycobacterium tuberculosis Probable oxidoreductase (beta subunit) 0.0065 0.0433 0.0433
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.1837 0.1837
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.1837 0.1132
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0145 0.2423 1
Mycobacterium ulcerans hypothetical protein 0.0449 1 1
Giardia lamblia Pyruvate-flavodoxin oxidoreductase 0.0065 0.0433 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 3.9 ug ml-1 Cytotoxicity against human KB cells assessed as inhibition of protein biosynthesis ChEMBL. 21194944

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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