Detailed information for compound 1138524

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.067 | Formula: C31H30ClN7O4
  • H donors: 1 H acceptors: 7 LogP: 6.88 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1cccc(c1)CC[N+](=O)[O-])Cl
  • InChi: 1S/C31H30ClN7O4/c1-2-3-11-27-33-29(32)28(31(40)43-20-23-8-6-7-21(18-23)16-17-39(41)42)38(27)19-22-12-14-24(15-13-22)25-9-4-5-10-26(25)30-34-36-37-35-30/h4-10,12-15,18H,2-3,11,16-17,19-20H2,1H3,(H,34,35,36,37)
  • InChiKey: LPPKMFQANVBNHK-UHFFFAOYSA-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
Echinococcus granulosus CAAX prenyl protease 2 0.009 0.4944 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0117 0.6787 0.8828
Plasmodium vivax glutathione reductase, putative 0.0051 0.2253 1
Loa Loa (eye worm) hypothetical protein 0.009 0.4944 0.9382
Onchocerca volvulus 0.0093 0.5121 1
Brugia malayi CAAX amino terminal protease family protein 0.009 0.4944 0.9382
Loa Loa (eye worm) hypothetical protein 0.0093 0.5121 1
Plasmodium falciparum glutathione reductase 0.0051 0.2253 1
Mycobacterium ulcerans hypothetical protein 0.0019 0 0.5
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.009 0.4944 1
Toxoplasma gondii thioredoxin reductase 0.0051 0.2253 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.2253 0.2931
Mycobacterium tuberculosis Probable dehydrogenase 0.0117 0.6787 0.8828
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.009 0.4944 1
Mycobacterium tuberculosis Probable reductase 0.0117 0.6787 0.8828
Mycobacterium ulcerans hypothetical protein 0.0019 0 0.5
Chlamydia trachomatis hypothetical protein 0.0019 0 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.009 0.4944 1
Entamoeba histolytica CAAX prenyl protease family 0.009 0.4944 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.5121 0.035
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.2253 1
Mycobacterium tuberculosis Probable oxidoreductase 0.013 0.7688 1
Treponema pallidum hypothetical protein 0.0019 0 0.5
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.009 0.4944 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.009 0.4944 1
Giardia lamblia Hypothetical protein 0.009 0.4944 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.013 0.7688 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.009 0.4944 1
Mycobacterium ulcerans integral membrane protein 0.0019 0 0.5
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.013 0.7688 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0117 0.6787 0.8828
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0117 0.6787 0.8828
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.013 0.7688 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.5121 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.5121 0.035
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0117 0.6787 0.8828
Plasmodium falciparum thioredoxin reductase 0.0051 0.2253 1
Brugia malayi Trypsin family protein 0.0093 0.5121 1

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) Antagonist activity against AT1 receptor after 20 min preincubation ChEMBL. 16610806
Kb (functional) Antagonist activity against AT1 receptor after 60 min preincubation ChEMBL. 16610806

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

1 literature reference was collected for this gene.

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