Detailed information for compound 1788696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.535 | Formula: C25H28FN7
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1ncc(c1)c1cnc2n1nc(cc2)N[C@@H]1CC[C@H](CC1)N1CCCC1
  • InChi: 1S/C25H28FN7/c26-19-3-7-22(8-4-19)32-17-18(15-28-32)23-16-27-25-12-11-24(30-33(23)25)29-20-5-9-21(10-6-20)31-13-1-2-14-31/h3-4,7-8,11-12,15-17,20-21H,1-2,5-6,9-10,13-14H2,(H,29,30)/t20-,21-
  • InChiKey: ZTJQMIAJXJTMNB-MEMLXQNLSA-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
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.00137928 0.0120404 0.200855
Brugia malayi cyclin-dependent kinase 7 homolog 0.00122217 0.00208281 0.0347449
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.00213513 0.0599458 1
Toxoplasma gondii cell-cycle-associated protein kinase, putative 0.015778 0.924623 0.5
Schistosoma mansoni protein kinase 0.00122217 0.00208281 0.0347449
Echinococcus multilocularis cyclin dependent kinase 9 0.00122217 0.00208281 0.0347449
Leishmania major p450 reductase, putative 0.00213513 0.0599458 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00213513 0.0599458 1
Echinococcus granulosus serine:threonine protein kinase NLK 0.00122217 0.00208281 0.0347449
Giardia lamblia Nitric oxide synthase, inducible 0.00195885 0.0487734 1
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.00122217 0.00208281 0.0347449
Plasmodium falciparum MO15-related protein kinase 0.0169674 1 1
Echinococcus multilocularis methionine synthase reductase 0.00137928 0.0120404 0.200855
Trypanosoma cruzi cytochrome P450 reductase, putative 0.00213513 0.0599458 1
Entamoeba histolytica cell division protein kinase 2, putative 0.00122217 0.00208281 1
Brugia malayi flavodoxin family protein 0.00213513 0.0599458 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.00213513 0.0599458 1
Entamoeba histolytica protein kinase domain containing protein 0.00122217 0.00208281 1
Brugia malayi Protein kinase domain containing protein 0.00122217 0.00208281 0.0347449
Echinococcus granulosus methionine synthase reductase 0.00137928 0.0120404 0.200855
Trichomonas vaginalis sulfite reductase, putative 0.00213513 0.0599458 1
Echinococcus granulosus mitogen activated protein kinase 15 0.00122217 0.00208281 0.0347449
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00213513 0.0599458 1
Leishmania major cytochrome P450 reductase, putative 0.00195885 0.0487734 0.806916
Echinococcus multilocularis serine:threonine protein kinase NLK 0.00122217 0.00208281 0.0347449
Brugia malayi FAD binding domain containing protein 0.00213513 0.0599458 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.00213513 0.0599458 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.00213513 0.0599458 1
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.00122217 0.00208281 0.0347449
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0169674 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.001203 0.000868007 0.0144799
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.00213513 0.0599458 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.00213513 0.0599458 0.0579837
Schistosoma mansoni cytochrome P450 reductase 0.00213513 0.0599458 1
Chlamydia trachomatis sulfite reductase 0.00137928 0.0120404 0.5
Schistosoma mansoni serine/threonine kinase 0.00122217 0.00208281 0.0347449
Loa Loa (eye worm) haspin protein kinase 0.00122217 0.00208281 0.0347449
Brugia malayi FAD binding domain containing protein 0.00137928 0.0120404 0.200855
Loa Loa (eye worm) hypothetical protein 0.00213513 0.0599458 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.00195885 0.0487734 0.806916
Trypanosoma cruzi p450 reductase, putative 0.00213513 0.0599458 1
Echinococcus granulosus cyclin dependent kinase 9 0.00122217 0.00208281 0.0347449
Echinococcus granulosus Cell division cycle 2 protein kinase 0.00122217 0.00208281 0.0347449
Loa Loa (eye worm) FAD binding domain-containing protein 0.00137928 0.0120404 0.200855
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.00213513 0.0599458 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.00213513 0.0599458 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.00213513 0.0599458 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.00213513 0.0599458 1
Brugia malayi Cell division protein kinase 2 0.00122217 0.00208281 0.0347449
Giardia lamblia Hypothetical protein 0.00195885 0.0487734 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.00213513 0.0599458 1
Plasmodium vivax flavodoxin domain containing protein 0.00195885 0.0487734 0.046788
Schistosoma mansoni serine/threonine protein kinase 0.00122217 0.00208281 0.0347449
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.00213513 0.0599458 0.5
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.00122217 0.00208281 0.0347449

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.373 uM Antiparasitic activity against Plasmodium falciparum assessed as parasite growth inhibition after 48 hrs by hydroethidine staining-based flow cytometric analysis ChEMBL. 24035097
Stabilty (ADMET) = 66 % Metabolic stability in mouse liver microsomes assessed as compound remaining at 1 uM preincubated for 5 mins followed by addition of NADPH generating solution measured after 30 mins by LC-MS/MS analysis ChEMBL. 24035097

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 24035097

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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