Detailed information for compound 235126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.789 | Formula: C19H16ClNO2
  • H donors: 1 H acceptors: 2 LogP: 3.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)ccc1C(c1cccnc1)(c1ccccc1)O
  • InChi: 1S/C19H16ClNO2/c1-23-18-12-16(20)9-10-17(18)19(22,14-6-3-2-4-7-14)15-8-5-11-21-13-15/h2-13,22H,1H3
  • InChiKey: VUGOEPFUNLHIBN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cytochrome P450 19A1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 19A1   508 aa 464 aa 24.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 465 aa 21.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 19A1   508 aa 473 aa 18.8 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 19A1   508 aa 448 aa 20.8 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 19A1   508 aa 450 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0085 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0079 0.3482
Echinococcus granulosus thymidine kinase 0.0499 0.5833 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0085 1
Echinococcus multilocularis thymidine kinase 0.0499 0.5833 0.5831
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0079 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0181 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0085 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0499 0.5833 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Echinococcus granulosus thymidine kinase 0.0499 0.5833 1
Giardia lamblia DINP protein human, muc B family 0.002 0.0085 1
Echinococcus multilocularis lamin 0.0028 0.0181 0.0175
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0079 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0085 1
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0085 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Schistosoma mansoni lamin 0.0028 0.0181 0.0178
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0079 0.9179
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0085 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0085 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0079 0.0073
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0079 0.4351
Trypanosoma brucei unspecified product 0.002 0.0085 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0024 0.1333
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0085 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Echinococcus granulosus dna polymerase kappa 0.002 0.0085 0.0135
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0085 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0085 0.3875
Schistosoma mansoni lamin 0.0028 0.0181 0.0178
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0006 0.0342
Leishmania major DNA polymerase kappa, putative 0.002 0.0085 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0085 1
Schistosoma mansoni thymidine kinase 0.0499 0.5833 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0085 0.0011
Echinococcus granulosus intermediate filament protein 0.0028 0.0181 0.03
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0079 0.5
Echinococcus multilocularis dna polymerase eta 0.002 0.0085 0.0079
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0079 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0085 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0085 1
Echinococcus granulosus dna polymerase eta 0.002 0.0085 0.0135
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0181 0.0178
Onchocerca volvulus 0.0028 0.0181 0.5
Echinococcus multilocularis dna polymerase kappa 0.002 0.0085 0.0079
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0085 0.0135
Loa Loa (eye worm) hypothetical protein 0.0028 0.0175 0.9658
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0085 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0085 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0085 0.0011
Echinococcus multilocularis thymidine kinase 0.0499 0.5833 0.5831
Loa Loa (eye worm) hypothetical protein 0.002 0.0085 0.4691
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0085 0.0079
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0085 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0181 1
Echinococcus granulosus lamin dm0 0.0028 0.0181 0.03
Echinococcus multilocularis lamin dm0 0.0028 0.0181 0.0175
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0085 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0085 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0085 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0079 0.0125
Toxoplasma gondii exonuclease III APE 0.002 0.0079 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0085 0.4691
Onchocerca volvulus 0.0028 0.0181 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Echinococcus granulosus lamin 0.0028 0.0181 0.03
Echinococcus multilocularis musashi 0.0028 0.0181 0.0175
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Leishmania major DNA polymerase eta, putative 0.002 0.0085 1
Brugia malayi intermediate filament protein 0.0028 0.0181 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0181 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0181 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0085 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0085 0.3875
Echinococcus multilocularis transfer RNA-Ile 0.0499 0.5833 0.5831

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.8 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032
EC50 (binding) = 1.8 uM In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome ChEMBL. 2296032

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.