Detailed information for compound 1667238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.557 | Formula: C29H28N4O4
  • H donors: 1 H acceptors: 2 LogP: 5.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)/C(=N\Nc1ccc2c(c1)oc(cc2=O)c1ccccc1)/C(=O)C
  • InChi: 1S/C29H28N4O4/c1-20(34)29(33-16-14-32(15-17-33)23-9-11-24(36-2)12-10-23)31-30-22-8-13-25-26(35)19-27(37-28(25)18-22)21-6-4-3-5-7-21/h3-13,18-19,30H,14-17H2,1-2H3/b31-29-
  • InChiKey: BHQBNCYXYXHIRG-YCNYHXFESA-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
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1521 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.7395 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.1068 0.1287
Echinococcus multilocularis zinc finger protein 0.002 0.0563 0.0592
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0743 0.0667
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1521 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.1068 0.1188
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1521 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.3751 0.3751
Schistosoma mansoni zinc finger protein 0.002 0.0563 0.0546
Loa Loa (eye worm) hypothetical protein 0.0071 0.9272 1
Brugia malayi PHD-finger family protein 0.0025 0.1471 0.1471
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.7395 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1521 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.4491 0.4769
Loa Loa (eye worm) hypothetical protein 0.0041 0.4166 0.4413
Brugia malayi hypothetical protein 0.0025 0.1521 0.1521
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1521 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3348 0.4427
Schistosoma mansoni hypothetical protein 0.0021 0.0743 0.0774
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1521 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1521 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.1068 0.1287
Loa Loa (eye worm) hypothetical protein 0.0038 0.3763 0.3972
Leishmania major hypothetical protein, conserved 0.0025 0.1521 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0237 0.0114
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3348 0.4427
Schistosoma mansoni bromodomain containing protein 0.0063 0.8005 1
Echinococcus granulosus zinc finger protein 0.002 0.0563 0.0592
Loa Loa (eye worm) hypothetical protein 0.0025 0.1521 0.1519

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.07 uM Cytotoxicity against human K562 cells after 72 hrs by MTT assay ChEMBL. 22677031
Survival (functional) = 42.19 % Cytotoxicity against human K562 cells assessed as cell survival at 50 uM after 72 hrs by MTT assay relative to control ChEMBL. 22677031

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22677031

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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