Detailed information for compound 75782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.351 | Formula: C20H16N2O5
  • H donors: 2 H acceptors: 5 LogP: 0.63 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(O)C(=O)OCc2c1cc1c3nc4cc(O)ccc4cc3Cn1c2=O
  • InChi: 1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-3-4-12(23)6-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
  • InChiKey: KXJNTORVTHBKGW-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
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.2966 0.2799
Loa Loa (eye worm) hypothetical protein 0.0033 0.1958 0.1767
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0565 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0565 0.034
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.3445 0.3289
Echinococcus granulosus dna polymerase kappa 0.0019 0.0565 0.0741
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0565 0.034
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0565 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0043 0.2966 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.4717 0.4591
Loa Loa (eye worm) TAR-binding protein 0.0061 0.4717 0.4591
Schistosoma mansoni hypothetical protein 0.0033 0.1958 0.3848
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4717 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.3445 0.3289
Trypanosoma brucei unspecified product 0.0019 0.0565 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0565 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0565 0.0741
Loa Loa (eye worm) hypothetical protein 0.0043 0.2966 0.2799
Loa Loa (eye worm) RNA binding protein 0.0061 0.4717 0.4591
Leishmania major DNA polymerase eta, putative 0.0043 0.2966 1
Trypanosoma cruzi DNA polymerase eta, putative 0.003 0.1711 0.4775
Brugia malayi RNA binding protein 0.0061 0.4717 0.4591
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0565 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0565 0.0741
Echinococcus multilocularis dna polymerase eta 0.0043 0.2966 0.6096
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.2966 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0565 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1958 0.1767
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Echinococcus multilocularis tar DNA binding protein 0.0061 0.4717 1
Echinococcus granulosus dna polymerase eta 0.0043 0.2966 0.6096
Leishmania major DNA polymerase eta, putative 0.003 0.1711 0.4775
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0565 0.1904
Loa Loa (eye worm) transcription factor SMAD2 0.0115 1 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.4717 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4717 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.3445 0.3289
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4717 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0565 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.3445 0.3289
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Schistosoma mansoni DNA polymerase eta 0.0043 0.2966 0.6096
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0565 0.0741
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0565 0.0741
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0565 0.1904
Giardia lamblia DINP protein human, muc B family 0.0019 0.0565 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.4717 0.4591
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0565 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0565 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0565 0.0741
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4717 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0565 0.1904
Schistosoma mansoni tar DNA-binding protein 0.0061 0.4717 1
Brugia malayi TAR-binding protein 0.0061 0.4717 0.4591
Toxoplasma gondii ImpB/MucB/SamB family protein 0.003 0.1711 0.5

Activities

Activity type Activity value Assay description Source Reference
Active dose range (functional) = 7.5 mg kg-1 Compound was evaluated for antitumor activity against P-338 leukemia in mice, active dose range of the compound; Lowest dose to highest dose administered, dose range was 7.5-60 mg/kg ChEMBL. 3783593
Active dose range (functional) = 7.5 mg kg-1 Compound was evaluated for antitumor activity against P-338 leukemia in mice, active dose range of the compound; Lowest dose to highest dose administered, dose range was 7.5-60 mg/kg ChEMBL. 3783593
Active dose range (functional) = 60 mg kg-1 Active dose range of the compound for antileukemic activity against L1210 mouse leukemia cells was reported ; dose range may vary from 7.5 to 60 ChEMBL. 3656353
Active dose range (functional) = 60 mg kg-1 Active dose range of the compound for antileukemic activity against L1210 mouse leukemia cells was reported ; dose range may vary from 7.5 to 60 ChEMBL. 3656353
ED50 (functional) = 0.02 ug ml-1 In vitro cytotoxic activity against KB cell culture. ChEMBL. 3656353
No. of cures (functional) = 3 In vivo antileukemic activity against L-1210 mouse leukemia cells given as number of animals cured out of 6 ChEMBL. 3656353
No. of cures (functional) = 3 Antitumor activity against P-338 leukemia in mice. ChEMBL. 3783593
T/C (functional) >= 5.68 % In vivo antileukemic activity against L-1210 mouse leukemia cells expressed as KE (log10 of initial tumor cell population minus log10 of tumor cell population at end of treatment) ChEMBL. 3656353
T/C (functional) >= 5.68 % Compound was evaluated for antitumor activity against P-338 leukemia in mice ChEMBL. 3783593
T/C (functional) >= 5.68 % In vivo antileukemic activity against L-1210 mouse leukemia cells expressed as KE (log10 of initial tumor cell population minus log10 of tumor cell population at end of treatment) ChEMBL. 3656353
T/C (functional) >= 5.68 % Compound was evaluated for antitumor activity against P-338 leukemia in mice ChEMBL. 3783593
T/C (functional) = 357 % In vivo antileukemic activity against L-1210 mouse leukemia cells expressed as % T/C (median survival time of treated/control animals) x 100 after 60 mg/kg administration of dose ChEMBL. 3656353
T/C (functional) = 357 % Compound was evaluated for antitumor activity against P-338 leukemia in mice at the dose of 60 mg/kg; T/C=Survival time of treated/control animals*100 ChEMBL. 3783593
T/C (functional) = 357 % In vivo antileukemic activity against L-1210 mouse leukemia cells expressed as % T/C (median survival time of treated/control animals) x 100 after 60 mg/kg administration of dose ChEMBL. 3656353
T/C (functional) = 357 % Compound was evaluated for antitumor activity against P-338 leukemia in mice at the dose of 60 mg/kg; T/C=Survival time of treated/control animals*100 ChEMBL. 3783593
Toxic dose (ADMET) > 60 mg kg-1 Toxic dose of the compound against L1210 mouse leukemia cells was determined ChEMBL. 3656353
Toxic dose (functional) > 60 mg kg-1 Antitumor activity against P-338 leukemia in mice. ChEMBL. 3783593
Toxic dose (ADMET) > 60 mg kg-1 Toxic dose of the compound against L1210 mouse leukemia cells was determined ChEMBL. 3656353
Toxic dose (functional) > 60 mg kg-1 Antitumor activity against P-338 leukemia in mice. ChEMBL. 3783593

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

2 literature references were collected for this gene.

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