Detailed information for compound 1862502

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 638.387 | Formula: C26H31BrCl2N8O2
  • H donors: 0 H acceptors: 6 LogP: 5.64 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCn1nnc(c1)CN(n1c(=O)c2cccc3c2c(c1=O)ccc3Br)Cc1nnn(c1)CCCC.Cl.Cl
  • InChi: 1S/C26H29BrN8O2.2ClH/c1-3-5-12-32-14-18(28-30-32)16-34(17-19-15-33(31-29-19)13-6-4-2)35-25(36)21-9-7-8-20-23(27)11-10-22(24(20)21)26(35)37;;/h7-11,14-15H,3-6,12-13,16-17H2,1-2H3;2*1H
  • InChiKey: KPNFMHWTIWNYJS-UHFFFAOYSA-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
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.6907 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.4885 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.6907 1
Schistosoma mansoni hypothetical protein 0.0199 1 1
Mycobacterium tuberculosis Probable reductase 0.0131 0.606 0.8342
Echinococcus multilocularis caax prenyl protease 1 0.008 0.3091 0.1574
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0108 0.4707 0.4251
Echinococcus multilocularis geminin 0.0199 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.18 0.5
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0108 0.4707 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.008 0.3091 0.4439
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.008 0.3091 0.4439
Toxoplasma gondii CAAX metallo endopeptidase 0.008 0.3091 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0131 0.606 0.8342
Mycobacterium tuberculosis Probable dehydrogenase 0.0131 0.606 0.8342
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.008 0.3091 0.2496
Brugia malayi Trypsin family protein 0.0111 0.4885 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.1866 0.2622
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.008 0.3091 0.4439
Brugia malayi Thioredoxin reductase 0.0057 0.18 0.2462
Brugia malayi Peptidase family M48 containing protein 0.008 0.3091 0.5616
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0131 0.606 0.8342
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.1866 0.2622
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0111 0.4885 0.4444
Echinococcus granulosus CAAX prenyl protease 2 0.0108 0.4707 0.3545
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.6907 1
Echinococcus granulosus caax prenyl protease 1 0.008 0.3091 0.1574
Loa Loa (eye worm) hypothetical protein 0.0059 0.1866 0.2622
Loa Loa (eye worm) hypothetical protein 0.0111 0.4885 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.18 0.5
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0108 0.4707 1
Plasmodium vivax glutathione reductase, putative 0.0057 0.18 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0131 0.606 0.8342
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.008 0.3091 0.6566
Echinococcus multilocularis CAAX prenyl protease 2 0.0108 0.4707 0.3545
Brugia malayi glutathione reductase 0.0057 0.18 0.2462
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0131 0.606 0.8342
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.008 0.3091 0.4439
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0108 0.4707 0.4251
Trypanosoma brucei CAAX amino terminal protease, putative 0.0108 0.4707 1
Onchocerca volvulus 0.0111 0.4885 1
Plasmodium falciparum glutathione reductase 0.0057 0.18 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.1866 0.2622
Schistosoma mansoni hypothetical protein 0.0199 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.4707 0.9567
Brugia malayi CAAX amino terminal protease family protein 0.0108 0.4707 0.9567
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.18 0.2462
Loa Loa (eye worm) peptidase family M48 containing protein 0.008 0.3091 0.5616
Loa Loa (eye worm) glutathione reductase 0.0057 0.18 0.2462
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0108 0.4707 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.008 0.3091 0.6566
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.6907 1
Giardia lamblia Hypothetical protein 0.0108 0.4707 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0108 0.4707 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0111 0.4885 0.4444
Entamoeba histolytica CAAX prenyl protease family 0.0108 0.4707 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 512 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae by two-fold serial dilution method ChEMBL. 24295786
MIC (functional) > 512 ug ml-1 Antimicrobial activity against Candida albicans after 24 hrs by two-fold serial dilution method ChEMBL. 24295786
MIC (functional) > 512 ug ml-1 Antimicrobial activity against Escherichia coli DH52 after 24 hrs by two-fold serial dilution method ChEMBL. 24295786

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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