Detailed information for compound 1027658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.374 | Formula: C22H15N3O
  • H donors: 0 H acceptors: 3 LogP: 3.28 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(nc1)c1cc(c2ccccn2)c2c(n1)c1ccccc1OC2
  • InChi: 1S/C22H15N3O/c1-2-10-21-15(7-1)22-17(14-26-21)16(18-8-3-5-11-23-18)13-20(25-22)19-9-4-6-12-24-19/h1-13H,14H2
  • InChiKey: MUMPVPRAZBLIAQ-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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.5484 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0099 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.5484 0.2901
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0463 0.5
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0099 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 1 1
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.3639 0.5
Brugia malayi Melibiase family protein 0.0066 0.3639 0.6636
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0463 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5
Toxoplasma gondii melibiase subfamily protein 0.0099 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.5484 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.5484 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5265
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.5484 0.5265
Loa Loa (eye worm) hypothetical protein 0.0066 0.3639 0.6636
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0099 1 1
Brugia malayi Probable ClpP-like protease 0.0076 0.5484 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2 uM Cytotoxicity against human HL60 cells after 2 days ChEMBL. 21601964
IC50 (functional) = 23.1 uM Cytotoxicity against human HCT15 cells after 2 days ChEMBL. 21601964
IC50 (functional) > 50 uM Cytotoxicity against human HeLa cells after 2 days ChEMBL. 21601964
IC50 (functional) > 50 uM Cytotoxicity against human DU145 cells after 2 days ChEMBL. 21601964
INH (functional) = 4.7 uM Cytotoxicity against human MDA-MB-231 cells after 2 days ChEMBL. 21601964
Inhibition (binding) = 0.6 % Inhibition of human recombinant DNA topoisomerase 1 assessed as inhibition of supercoiled pBR322 DNA relaxation at 100 uM after 30 mins by gel electrophoresis ChEMBL. 21601964
Inhibition (binding) = 10.7 % Inhibition of human DNA topoisomerase 2 alpha assessed as inhibition of supercoiled pBR322 DNA relaxation at 100 uM after 30 mins by gel electrophoresis ChEMBL. 21601964

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21601964

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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