Detailed information for compound 1013825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.952 | Formula: C26H24ClN5O5
  • H donors: 2 H acceptors: 1 LogP: 5.19 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)/C(=N\Nc1ccccc1OC)/c1nc(n[nH]c1=O)c1ccc(cc1)Cl
  • InChi: 1S/C26H24ClN5O5/c1-34-19-8-6-5-7-18(19)29-30-22(16-13-20(35-2)24(37-4)21(14-16)36-3)23-26(33)32-31-25(28-23)15-9-11-17(27)12-10-15/h5-14,29H,1-4H3,(H,32,33)/b30-22+
  • InChiKey: AUFNHVCGNDVGSV-JBASAIQMSA-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
Loa Loa (eye worm) nuclear factor I 0.0014 0.0075 0.0075
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Echinococcus multilocularis smad 0.0025 0.0389 0.0534
Schistosoma mansoni tar DNA-binding protein 0.027 0.7277 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.4582 0.4582
Mycobacterium ulcerans glutaminase 0.0268 0.7248 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.1952 0.2683
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0389 0.0534
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.027 0.7277 0.7277
Echinococcus multilocularis GPCR, family 2 0.008 0.1952 0.2683
Schistosoma mansoni hypothetical protein 0.0174 0.4582 0.6297
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0011 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.027 0.7277 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.1952 0.1952
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0389 0.0534
Loa Loa (eye worm) glutaminase 2 0.0268 0.7248 0.7248
Echinococcus granulosus Smad4 0.0025 0.0389 0.0534
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0534
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.1952 0.1952
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0534
Brugia malayi latrophilin 2 splice variant baaae 0.0174 0.4582 0.4582
Loa Loa (eye worm) MH2 domain-containing protein 0.0366 1 1
Brugia malayi TAR-binding protein 0.027 0.7277 0.7277
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.008 0.1952 0.2683
Schistosoma mansoni tar DNA-binding protein 0.027 0.7277 1
Brugia malayi Latrophilin receptor protein 2 0.008 0.1952 0.1952
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.0534
Echinococcus multilocularis Smad4 0.0025 0.0389 0.0534
Loa Loa (eye worm) hypothetical protein 0.008 0.1952 0.1952
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.1952 0.2683
Brugia malayi RNA recognition motif domain containing protein 0.027 0.7277 0.7277
Echinococcus granulosus GPCR family 2 0.008 0.1952 0.2683
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.1952 0.2683
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0389 0.0534
Brugia malayi RNA binding protein 0.027 0.7277 0.7277
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Echinococcus granulosus smad 0.0025 0.0389 0.0534
Loa Loa (eye worm) transcription factor SMAD2 0.0366 1 1
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni tar DNA-binding protein 0.027 0.7277 1
Loa Loa (eye worm) Smad1 0.0025 0.0389 0.0389
Schistosoma mansoni hypothetical protein 0.008 0.1952 0.2683
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0389 0.0534
Loa Loa (eye worm) hypothetical protein 0.0254 0.6849 0.6849
Schistosoma mansoni hypothetical protein 0.008 0.1952 0.2683
Echinococcus granulosus tar DNA binding protein 0.027 0.7277 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0075
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0389 0.0534
Schistosoma mansoni tar DNA-binding protein 0.027 0.7277 1
Schistosoma mansoni smad 0.0025 0.0389 0.0534
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0254 0.6849 0.6849
Trichomonas vaginalis glutaminase, putative 0.0268 0.7248 0.5
Brugia malayi glutaminase DH11.1 0.0268 0.7248 0.7248
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.1952 0.2683
Loa Loa (eye worm) glutaminase 0.0268 0.7248 0.7248
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Loa Loa (eye worm) TAR-binding protein 0.027 0.7277 0.7277
Schistosoma mansoni hypothetical protein 0.008 0.1952 0.2683
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Brugia malayi Smad1 0.0025 0.0389 0.0389
Brugia malayi Calcitonin receptor-like protein seb-1 0.0254 0.6849 0.6849
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0254 0.6849 0.6849
Echinococcus multilocularis tar DNA binding protein 0.027 0.7277 1
Schistosoma mansoni glutaminase 0.0268 0.7248 0.9961
Loa Loa (eye worm) RNA binding protein 0.027 0.7277 0.7277
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni Smad4 0.0025 0.0389 0.0534

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 36.6 umol/L Cytotoxicity against human daunorubicin-resistant CEM cells after 72 hrs by MTT assay ChEMBL. 18632190
IC50 (functional) = 54.1 umol/L Cytotoxicity against human K562 cells after 72 hrs by MTT assay ChEMBL. 18632190
IC50 (ADMET) = 54.5 umol/L Cytotoxicity against human CEM cells after 72 hrs by MTT assay ChEMBL. 18632190
IC50 (functional) = 60.5 umol/L Cytotoxicity against human A549 cells after 72 hrs by MTT assay ChEMBL. 18632190
IC50 (functional) = 250 umol/L Cytotoxicity against human paclitaxel-resistant K562 cells after 72 hrs by MTT assay ChEMBL. 18632190

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.
 
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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