Detailed information for compound 1503994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.337 | Formula: C19H13N5O5
  • H donors: 3 H acceptors: 5 LogP: 2.86 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)nc([nH]2)c1ccc(o1)[N+](=O)[O-])NNC(=O)c1ccccc1
  • InChi: 1S/C19H13N5O5/c25-18(11-4-2-1-3-5-11)22-23-19(26)12-6-7-13-14(10-12)21-17(20-13)15-8-9-16(29-15)24(27)28/h1-10H,(H,20,21)(H,22,25)(H,23,26)
  • InChiKey: GSFNBCMYHPCAEB-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 ulcerans linoleoyl-CoA desaturase, DesA3 0.033 0.0258 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.033 0.0258 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.033 0.0258 0.4612
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.033 0.0258 1
Trypanosoma cruzi fatty acid desaturase, putative 0.3149 0.8979 0.8952
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.3149 0.8979 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.033 0.0258 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.348 1 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.033 0.0258 0.5
Mycobacterium ulcerans hypothetical protein 0.033 0.0258 1
Echinococcus granulosus Fatty acid desaturase type 1 0.033 0.0258 0.5
Mycobacterium ulcerans electron transfer protein FdxB 0.033 0.0258 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.033 0.0258 1
Trypanosoma brucei fatty acid desaturase, putative 0.348 1 1
Onchocerca volvulus 0.348 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0428 0.056 1
Loa Loa (eye worm) acyl-CoA desaturase 0.3149 0.8979 1
Leishmania major fatty-acid desaturase, putative 0.348 1 1
Mycobacterium ulcerans hypothetical protein 0.033 0.0258 1
Onchocerca volvulus 0.348 1 1
Brugia malayi acyl-CoA desaturase 0.3149 0.8979 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.033 0.0258 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.033 0.0258 1
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.033 0.0258 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.033 0.0258 0.4612
Plasmodium falciparum stearoyl-CoA desaturase 0.3149 0.8979 0.5
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.033 0.0258 0.4612
Trypanosoma cruzi fatty acid desaturase, putative 0.3149 0.8979 0.8952
Schistosoma mansoni fatty acid desaturase 0.033 0.0258 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 15.63 ug ml-1 Cytotoxicity against human K562 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (functional) = 15.63 ug ml-1 Cytotoxicity against human M14 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (functional) = 15.63 ug ml-1 Cytotoxicity against human DU145 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (functional) = 31.25 ug ml-1 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (ADMET) = 31.25 ug ml-1 Cytotoxicity against mouse 3T3 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (functional) = 62.5 ug ml-1 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
GI50 (functional) = 62.5 ug ml-1 Cytotoxicity against human H460 cells assessed as growth inhibition after 48 hrs by sulforhodamine B assay ChEMBL. 21334900
IC50 (functional) = 10.92 uM Antimalarial activity against chloroquine-susceptible Plasmodium berghei ANKA infected in Balb-C mouse ChEMBL. 21334900
Inhibition (functional) = 0 % Antimalarial activity against chloroquine-susceptible Plasmodium berghei ANKA assessed as inhibition of trophozoite extract-mediated mouse hemoglobin hydrolysis at 10 mM after 18 hrs by SDS-PAGE ChEMBL. 21334900
Inhibition (functional) = 10.14 % Antimalarial activity against chloroquine-susceptible Plasmodium berghei ANKA infected in Balb-C mouse assessed as inhibition parasitemia at 20 mg/kg, ip qd for 4 days administered fourth day post infection ChEMBL. 21334900
MIC (functional) = 6.25 ug ml-1 Antimycobacterial activity against multidrug-resistant Mycobacterium tuberculosis clinical isolate after 5 days by tetrazolium microplate assay ChEMBL. 21334900
Survival (functional) = 13.6 day Antimalarial activity against chloroquine-susceptible Plasmodium berghei ANKA infected in Balb-C mouse assessed as mouse survival days at 20 mg/kg, ip qd for 4 days administered fourth day post infection relative to untreated control ChEMBL. 21334900

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium berghei ChEMBL23 21334900

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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