Detailed information for compound 502189

Basic information

Technical information
  • TDR Targets ID: 502189
  • Name: 9-tert-butyl-2-[(E)-3-(2,4-dimethoxyphenyl)-3 -oxoprop-1-enyl]-7,12-dihydro-5H-indolo[3,2-d ][1]benzazepin-6-one
  • MW: 494.581 | Formula: C31H30N2O4
  • H donors: 2 H acceptors: 2 LogP: 5.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1C(=O)/C=C/c1ccc2c(c1)c1[nH]c3c(c1CC(=O)N2)cc(cc3)C(C)(C)C
  • InChi: 1S/C31H30N2O4/c1-31(2,3)19-8-12-25-22(15-19)23-17-29(35)32-26-11-6-18(14-24(26)30(23)33-25)7-13-27(34)21-10-9-20(36-4)16-28(21)37-5/h6-16,33H,17H2,1-5H3,(H,32,35)/b13-7+
  • InChiKey: ORMADFNWIKULRT-NTUHNPAUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 9-tert-butyl-2-[(E)-3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one
  • 9-tert-butyl-2-[(E)-3-(2,4-dimethoxyphenyl)-3-keto-prop-1-enyl]-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

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 ryanodine receptor related 0.0106 0.2761 0.1377
Echinococcus multilocularis ryanodine receptor 44f 0.0076 0.0994 1
Brugia malayi cation channel family protein 0.0162 0.6041 1
Echinococcus granulosus ryanodine receptor 44f 0.0076 0.0994 1
Leishmania major hypothetical protein, conserved 0.0061 0.0114 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.2599 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.009 0.1789 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.009 0.1789 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.1605 0.3809
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0132 0.4274 0.3179
Loa Loa (eye worm) hypothetical protein 0.0101 0.2485 0.9289

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0 % Toxicity against human THP1 cells at 5 uM by alamar blue viability assay ChEMBL. 18186603
Activity (ADMET) = 0 % Toxicity against human THP1 cells at 5 uM by alamar blue viability assay ChEMBL. 18186603
GI50 (functional) = 5.4 uM Antitrypanosomal activity against blood stage of Trypanosoma brucei rhodesiense STIB 900 (S704) Tanzania after 70 hrs by Alamar Blue assay ChEMBL. 23648975
GI50 (ADMET) = 31.4 uM Cytotoxicity against human THP1 macrophages after 48 hrs by Alamar Blue assay ChEMBL. 23648975
GI50 (functional) = 0.84 umol Antileishmanial activity against Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes by alamar blue viability assay ChEMBL. 18186603
GI50 (functional) = 0.84 umol Antileishmanial activity against Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes by alamar blue viability assay ChEMBL. 18186603
Inhibition (functional) = 85.6 % Growth inhibition of Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes in infected THP1 macrophages at 5 uM by alamar blue viability assay ChEMBL. 18186603
Inhibition (functional) = 85.6 % Growth inhibition of Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes in infected THP1 macrophages at 5 uM by alamar blue viability assay ChEMBL. 18186603
Inhibition (functional) = 93.6 % Antileishmanial activity against Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes at 15 uM by alamar blue viability assay ChEMBL. 18186603
Inhibition (functional) = 93.6 % Antileishmanial activity against Leishmania donovani MHOM/SD/1962/1S-C12d axenic amastigotes at 15 uM by alamar blue viability assay ChEMBL. 18186603

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

1 literature reference was collected for this gene.

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