Detailed information for compound 90531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.404 | Formula: C22H19N3O4
  • H donors: 2 H acceptors: 2 LogP: 5.73 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N/C(=N\C(=O)Oc1ccccc1)/NCc1ccccc1)Oc1ccccc1
  • InChi: 1S/C22H19N3O4/c26-21(28-18-12-6-2-7-13-18)24-20(23-16-17-10-4-1-5-11-17)25-22(27)29-19-14-8-3-9-15-19/h1-15H,16H2,(H2,23,24,25,26,27)
  • InChiKey: DRGOQQJFEZMLSM-UHFFFAOYSA-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) RNA binding protein 0.02 0.2538 0.7557
Brugia malayi RNA recognition motif domain containing protein 0.02 0.2538 0.7557
Schistosoma mansoni tar DNA-binding protein 0.02 0.2538 0.2445
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.0823 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0212 0.257
Schistosoma mansoni DNA polymerase eta 0.0043 0.0213 0.0091
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0184 0.0415
Echinococcus multilocularis tumor protein p63 0.0695 0.9905 0.9903
Brugia malayi MH2 domain containing protein 0.0252 0.3319 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.0823 1
Toxoplasma gondii hypothetical protein 0.0048 0.0275 0.3342
Echinococcus granulosus dna polymerase eta 0.0043 0.0213 0.0002
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.038 0.0805
Mycobacterium tuberculosis Conserved hypothetical protein 0.0156 0.1879 1
Echinococcus multilocularis tar DNA binding protein 0.02 0.2538 0.2376
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.3956 1
Schistosoma mansoni tar DNA-binding protein 0.02 0.2538 0.2445
Onchocerca volvulus 0.0102 0.108 0.5
Schistosoma mansoni tar DNA-binding protein 0.02 0.2538 0.2445
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.0823 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.1645 0.3871
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.0823 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.1758 0.1656
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.038 0.0805
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0319 0.0758
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0213 0.0488
Brugia malayi TAR-binding protein 0.02 0.2538 0.7557
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.0823 0.0709
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0212 0.257
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.1645 0.4125
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0021 0.0257
Loa Loa (eye worm) TAR-binding protein 0.02 0.2538 0.7557
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.02 0.2538 0.7557
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.3956 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0184 0.0415
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.1758 0.1579
Loa Loa (eye worm) MH2 domain-containing protein 0.0252 0.3319 1
Brugia malayi RNA binding protein 0.02 0.2538 0.7557
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.038 0.0805
Mycobacterium ulcerans hypothetical protein 0.0156 0.1879 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0184 0.0415
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.0823 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.3956 1
Brugia malayi Probable ClpP-like protease 0.0084 0.0823 0.2192
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.0391 0.4744
Schistosoma mansoni tar DNA-binding protein 0.02 0.2538 0.2445
Schistosoma mansoni microtubule-associated protein tau 0.0702 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.038 0.0805
Schistosoma mansoni cellular tumor antigen P53 0.0102 0.108 0.0969
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.0823 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.0823 0.2192
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0158 0.1918
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0391 0.0181
Schistosoma mansoni tar DNA-binding protein 0.02 0.2538 0.2445
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0391 0.0183
Loa Loa (eye worm) hypothetical protein 0.0102 0.108 0.2996
Echinococcus multilocularis microtubule associated protein 2 0.0702 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0158 0.5
Echinococcus granulosus tar DNA binding protein 0.02 0.2538 0.2377
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.1697 0.1518
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.0823 1
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0213 0.0282
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.0823 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.3956 1
Loa Loa (eye worm) acetyltransferase 0.0147 0.1758 0.5118
Leishmania major DNA polymerase eta, putative 0.0043 0.0213 0.0488
Loa Loa (eye worm) hypothetical protein 0.0043 0.0213 0.0282
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0212 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.0823 0.0625
Trypanosoma brucei DNA polymerase eta, putative 0.0043 0.0213 0.0076
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.1758 0.5118
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0158 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0212 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0212 0.257
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.0823 0.0624
Loa Loa (eye worm) transcription factor SMAD2 0.0252 0.3319 1
Echinococcus granulosus tumor protein p63 0.0695 0.9905 0.9903
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.0823 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.1645 0.4125

Activities

Activity type Activity value Assay description Source Reference
Pc (functional) = 64.5 nm s-1 Permeability coefficient of the compound in Caco-2 cell line monolayers was tested ChEMBL. No reference
Pc (functional) = 64.5 nm s-1 Permeability coefficient of the compound in Caco-2 cell line monolayers was tested ChEMBL. No reference
T1/2 (ADMET) = 0.46 min Half-life of the compound was determined in vitro in rat plasma ChEMBL. No reference

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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