Detailed information for compound 1762785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 588.452 | Formula: C29H26BrN5O4
  • H donors: 0 H acceptors: 4 LogP: 5.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCCN1C(=O)OC(C)(C)C)O/N=C/1\c2ccccc2c2c1c(nc1c2cc(cc1)Br)n1cncc1
  • InChi: 1S/C29H26BrN5O4/c1-29(2,3)38-28(37)35-13-6-9-22(35)27(36)39-33-25-19-8-5-4-7-18(19)23-20-15-17(30)10-11-21(20)32-26(24(23)25)34-14-12-31-16-34/h4-5,7-8,10-12,14-16,22H,6,9,13H2,1-3H3/b33-25+
  • InChiKey: YHJHYNUNWGIDHV-INKHBPHZSA-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
Entamoeba histolytica phosphomannose isomerase, putative 0.0129492 1 1
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.00698659 0.488729 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0105726 0.796212 0.796212
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0129492 1 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0105726 0.796212 0.796212
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0105726 0.796212 0.796212
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.00928569 0.685868 0.685868
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0129492 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0105726 0.796212 0.796212
Trypanosoma cruzi phosphomannose isomerase, putative 0.0129492 1 1
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0129492 1 1
Echinococcus granulosus mannose 6 phosphate isomerase 0.0129492 1 1
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0129492 1 1
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.00698659 0.488729 0.5
Toxoplasma gondii phosphomannose isomerase type I protein 0.0129492 1 1
Leishmania major phosphomannose isomerase 0.0129492 1 1
Trypanosoma brucei phosphomannose isomerase 0.0129492 1 1
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0129492 1 1
Loa Loa (eye worm) hypothetical protein 0.0105726 0.796212 0.796212
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0105726 0.796212 0.796212
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0129492 1 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.00928569 0.685868 0.685868
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0105726 0.796212 0.796212
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.00928569 0.685868 0.685868
Trypanosoma cruzi phosphomannose isomerase, putative 0.0129492 1 1
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0129492 1 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0105726 0.796212 1
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0129492 1 1
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0129492 1 1
Schistosoma mansoni mannose-6-phosphate isomerase 0.0129492 1 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.00928569 0.685868 0.685868

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 8 uM Cytotoxicity against human MRC5 cells assessed as cell viability after 7 days by Alamar blue assay ChEMBL. 23518280
IC50 (functional) = 4.33 uM Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesiense STIB900 assessed as parasite growth inhibition after 72 hrs by Alamar blue assay ChEMBL. 23518280
IC50 (functional) = 7.31 uM Antiprotozoal activity against trypomastigote form of Trypanosoma brucei brucei 427 assessed as parasite growth inhibition ChEMBL. 23518280
IC50 (functional) = 7.38 uM Antiprotozoal activity against epimastigote form of Trypanosoma cruzi Tulahuen 2 assessed as parasite growth inhibition measured at day 5 ChEMBL. 23518280
IC50 (functional) = 12.7 uM Antiprotozoal activity against amastigote form of Leishmania infantum MHOM/MA(BE)/67 infected in mouse peritoneal macrophages assessed as reduction of intracellular parasite burden after 5 days by Giemsa staining method ChEMBL. 23518280

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 23518280
Trypanosoma cruzi ChEMBL23 23518280
Leishmania infantum ChEMBL23 23518280

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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