Detailed information for compound 1726728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.467 | Formula: C25H21N5O2
  • H donors: 2 H acceptors: 4 LogP: 3.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)C(c1nc2ccccc2nc1Nc1ccccc1)C#N
  • InChi: 1S/C25H21N5O2/c1-32-19-11-7-8-17(14-19)16-27-25(31)20(15-26)23-24(28-18-9-3-2-4-10-18)30-22-13-6-5-12-21(22)29-23/h2-14,20H,16H2,1H3,(H,27,31)(H,28,30)
  • InChiKey: YSLUEBGGQLLQIQ-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
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0062 0.0869 0.1238
Brugia malayi dihydrofolate reductase family protein 0.0439 0.7016 1
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0062 0.0869 0.1556
Echinococcus granulosus lamin 0.0026 0.0288 0.0409
Loa Loa (eye worm) dihydrofolate reductase 0.0439 0.7016 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0338 0.536 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0067 0.0096
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0104 0.1557 0.1119
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0288 0.041
Plasmodium falciparum orotidine 5'-phosphate decarboxylase 0.0062 0.0869 0.162
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0001 0.0000000001183
Entamoeba histolytica recQ family helicase, putative 0.0011 0.0042 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0001 0.0001
Echinococcus multilocularis musashi 0.0026 0.0288 0.0409
Echinococcus multilocularis lamin dm0 0.0026 0.0288 0.0409
Brugia malayi hypothetical protein 0.005 0.0668 0.0952
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0338 0.536 1
Chlamydia trachomatis dihydrofolate reductase 0.0439 0.7016 0.5
Brugia malayi orotate phosphoribosyltransferase family protein 0.0062 0.0869 0.1238
Schistosoma mansoni blooms syndrome DNA helicase 0.0016 0.0128 0.0181
Echinococcus granulosus thymidylate synthase 0.0104 0.1557 0.2219
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0062 0.0869 0.1239
Brugia malayi Cytochrome P450 family protein 0.0012 0.0056 0.0079
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0439 0.7016 1
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.0056 0.0027
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0062 0.0869 0.1169
Echinococcus granulosus intermediate filament protein 0.0026 0.0288 0.0409
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.356 0.5074
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0056 0.008
Giardia lamblia Sgs1 DNA helicase, putative 0.0009 0.0001 0.5
Echinococcus granulosus dihydrofolate reductase 0.0439 0.7016 1
Echinococcus multilocularis thymidylate synthase 0.0104 0.1557 0.2219
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0668 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0199 0.2507
Trypanosoma brucei cytochrome P450, putative 0.0012 0.0056 0.0027
Loa Loa (eye worm) RecQ helicase 0.0021 0.0199 0.0283
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0158 0.0293
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0288 0.041
Echinococcus granulosus bloom syndrome protein 0.0021 0.0199 0.0282
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0439 0.7016 1
Brugia malayi follicle stimulating hormone receptor 0.0227 0.356 0.5073
Onchocerca volvulus 0.0104 0.1557 0.1459
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0439 0.7016 1
Brugia malayi thymidylate synthase 0.0104 0.1557 0.2219
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0067 0.0095
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.005 0.0668 0.1178
Echinococcus multilocularis lamin 0.0026 0.0288 0.0409
Schistosoma mansoni dihydrofolate reductase 0.0439 0.7016 1
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0062 0.0869 0.1556
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0026 0.0288 0.041
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0338 0.536 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0062 0.0869 0.1238
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0056 0.008
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0104 0.1557 0.2219
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0067 0.0095
Loa Loa (eye worm) thymidylate synthase 0.0104 0.1557 0.222
Brugia malayi Cytochrome P450 family protein 0.0012 0.0056 0.0079
Mycobacterium ulcerans thymidylate synthase 0.0104 0.1557 0.2157
Schistosoma mansoni lamin 0.0026 0.0288 0.0409
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0338 0.536 1
Echinococcus granulosus lamin dm0 0.0026 0.0288 0.0409
Loa Loa (eye worm) hypothetical protein 0.0017 0.0131 0.0186
Brugia malayi Dihydrofolate reductase 0.0439 0.7016 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0087 0.0161
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0062 0.0869 0.1556
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0104 0.1557 0.1401
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0288 0.0409
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0062 0.0869 0.1556
Loa Loa (eye worm) hypothetical protein 0.0012 0.0059 0.0085
Leishmania major cytochrome p450-like protein 0.0012 0.0056 0.0027
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0199 0.0282
Schistosoma mansoni lamin 0.0026 0.0288 0.0409
Echinococcus multilocularis dihydrofolate reductase 0.0439 0.7016 1
Onchocerca volvulus 0.0561 0.8992 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0288 0.0409
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0199 0.2507
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0056 0.008
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.0056 0.0027
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.009 0.0128
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0338 0.536 1
Brugia malayi intermediate filament protein 0.0026 0.0288 0.0409
Loa Loa (eye worm) hypothetical protein 0.0012 0.0059 0.0085
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0062 0.0869 0.1556
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.009 0.0127
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0062 0.0869 0.1479
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0338 0.536 1
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0062 0.0869 0.162
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0062 0.0869 0.1238
Loa Loa (eye worm) hypothetical protein 0.0026 0.028 0.0399
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0199 0.0282

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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