Detailed information for compound 1726537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.47 | Formula: C25H24N2O3
  • H donors: 1 H acceptors: 1 LogP: 5.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cc2nc(c([nH]2)c2ccccc2)c2ccccc2)cc(c1OC)OC
  • InChi: 1S/C25H24N2O3/c1-28-20-14-17(15-21(29-2)25(20)30-3)16-22-26-23(18-10-6-4-7-11-18)24(27-22)19-12-8-5-9-13-19/h4-15H,16H2,1-3H3,(H,26,27)
  • InChiKey: YJINIGTVMMRYEJ-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
Brugia malayi MH2 domain containing protein 0.0275 0.2933 0.9878
Schistosoma mansoni tar DNA-binding protein 0.0074 0.027 0.0236
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0113 0.0777 1
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.0019 0.0065
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0141 0.1151 0.1832
Echinococcus multilocularis sodium channel protein 0.0273 0.2908 0.2895
Brugia malayi hypothetical protein 0.0278 0.2969 1
Leishmania major mitochondrial DNA topoisomerase II 0.0199 0.1923 0.6588
Brugia malayi RNA binding protein 0.0074 0.027 0.0849
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0521 0.6198 1
Chlamydia trachomatis DNA gyrase subunit B 0.0251 0.2608 0.4208
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0248 0.2579 1
Schistosoma mansoni DNA topoisomerase II 0.0113 0.0777 0.0746
Plasmodium falciparum DNA gyrase subunit B 0.0251 0.2608 0.419
Plasmodium falciparum DNA topoisomerase 2 0.0113 0.0777 0.1227
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0113 0.0777 1
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0521 0.6198 1
Loa Loa (eye worm) TOPoisomerase family member 0.0113 0.0777 0.2618
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.027 0.0908
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0521 0.6198 1
Giardia lamblia DNA topoisomerase II 0.0105 0.0673 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0275 0.2933 0.9879
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0273 0.2908 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0275 0.2933 0.9879
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0127 0.0964 0.1529
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0251 0.2608 0.419
Mycobacterium ulcerans DNA gyrase subunit A 0.0521 0.6198 1
Echinococcus granulosus survival motor neuron protein 1 0.0278 0.2969 0.2955
Schistosoma mansoni tar DNA-binding protein 0.0074 0.027 0.0236
Echinococcus multilocularis tar DNA binding protein 0.0074 0.027 0.0251
Brugia malayi TAR-binding protein 0.0074 0.027 0.0849
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0113 0.0777 1
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.027 0.0849
Trypanosoma cruzi DNA topoisomerase II, putative 0.0095 0.054 0.2734
Mycobacterium tuberculosis Probable reductase 0.0127 0.0964 0.1529
Plasmodium vivax DNA gyrase subunit B, putative 0.0251 0.2608 0.419
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0199 0.1923 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0127 0.0964 0.1529
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0141 0.1151 0.3366
Loa Loa (eye worm) hypothetical protein 0.0278 0.2969 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0127 0.0964 0.2494
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0521 0.6198 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0273 0.2908 0.2895
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0113 0.0777 0.257
Trypanosoma brucei DNA topoisomerase ii 0.0199 0.1923 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0095 0.054 0.2734
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0095 0.054 0.2734
Toxoplasma gondii DNA topoisomerase 2, putative 0.0113 0.0777 0.1227
Entamoeba histolytica DNA topoisomerase II, putative 0.0113 0.0777 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0164 0.1463 0.236
Plasmodium falciparum DNA gyrase subunit A 0.0521 0.6198 1
Loa Loa (eye worm) TAR-binding protein 0.0074 0.027 0.0908
Trypanosoma cruzi DNA topoisomerase II, putative 0.0095 0.054 0.2734
Schistosoma mansoni tar DNA-binding protein 0.0074 0.027 0.0236
Schistosoma mansoni tar DNA-binding protein 0.0074 0.027 0.0236
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0199 0.1923 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0113 0.0777 0.5
Schistosoma mansoni tar DNA-binding protein 0.0074 0.027 0.0236
Brugia malayi Probable DNA topoisomerase II 0.0113 0.0777 0.257
Echinococcus granulosus tar DNA binding protein 0.0074 0.027 0.0251
Loa Loa (eye worm) RNA binding protein 0.0074 0.027 0.0908
Mycobacterium tuberculosis Probable oxidoreductase 0.0141 0.1151 0.1832
Chlamydia trachomatis DNA gyrase subunit A 0.0521 0.6198 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0113 0.0777 0.257
Echinococcus multilocularis survival motor neuron protein 1 0.0278 0.2969 0.2955
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0141 0.1151 0.1832
Loa Loa (eye worm) glutathione reductase 0.0056 0.0019 0.0065
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0113 0.0777 0.076
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0127 0.0964 0.1529
Mycobacterium tuberculosis Probable dehydrogenase 0.0127 0.0964 0.1529
Plasmodium vivax DNA topoisomerase II, putative 0.0113 0.0777 0.1227
Echinococcus granulosus sodium channel protein 0.0273 0.2908 0.2895
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0113 0.0777 0.076
Plasmodium vivax DNA gyrase subunit A, putative 0.0521 0.6198 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.027 0.2868 0.4611
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.0034 0.005
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0127 0.0964 0.1529
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0145 0.1204 0.1918
Leishmania major DNA topoisomerase ii 0.0095 0.054 0.1801

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 nM Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after 48 hrs by SRB assay ChEMBL. 23547728

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23547728

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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