Detailed information for compound 1076495

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.457 | Formula: C24H23N3O4
  • H donors: 3 H acceptors: 5 LogP: 1.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H](NCCc1nc(cc2c1n(Cc1ccccc1)c1c2cccc1)C(=O)O)C
  • InChi: 1S/C24H23N3O4/c1-15(23(28)29)25-12-11-19-22-18(13-20(26-19)24(30)31)17-9-5-6-10-21(17)27(22)14-16-7-3-2-4-8-16/h2-10,13,15,25H,11-12,14H2,1H3,(H,28,29)(H,30,31)/t15-/m0/s1
  • InChiKey: VGARINJXJJABSY-HNNXBMFYSA-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
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.1028 0.0911
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0128 0.0128
Schistosoma mansoni bromodomain containing protein 0.0067 0.2866 0.2866
Brugia malayi Bromodomain containing protein 0.004 0.1187 0.2673
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2625 0.2529
Loa Loa (eye worm) hypothetical protein 0.0074 0.3366 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2625 0.2529
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.1028 0.0911
Loa Loa (eye worm) hypothetical protein 0.0045 0.1479 0.4395
Loa Loa (eye worm) hypothetical protein 0.004 0.1192 0.3541
Loa Loa (eye worm) hypothetical protein 0.0043 0.1351 0.4014
Brugia malayi Bromodomain containing protein 0.0079 0.3653 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.74 g Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as decrease in tumor weight at 89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Activity (functional) = 1.22 g Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as decrease in tumor weight at 0.89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Activity (functional) = 1.64 g Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as decrease in tumor weight at 0.0089 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Activity (ADMET) = 12.92 g Toxicity in mouse S180 cells xenografted in ICR mouse assessed as increase in body weight at 89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Activity (ADMET) = 13.32 mg Kg-1 Toxicity in mouse S180 cells xenografted in ICR mouse assessed as spleen index at 89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
IC50 (functional) = 28.1 uM Cytotoxicity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 19535177
IC50 (functional) = 122 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 19535177
IC50 (functional) = 242 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 19535177
Inhibition (functional) = 1.5 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as inhibition of tumor growth at 0.0089 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Inhibition (functional) = 25.6 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as inhibition of tumor growth at 0.89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177
Inhibition (functional) = 55.2 % Antitumor activity against mouse S180 cells xenografted in ICR mouse assessed as inhibition of tumor growth at 89 umol/kg, ip administered 24 hrs after tumor implantation once daily for 7 consecutive days measured after 24 hrs last post dose ChEMBL. 19535177

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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