Detailed information for compound 1091548

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.902 | Formula: C22H20ClF2N9O4
  • H donors: 2 H acceptors: 7 LogP: 2.95 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)NCc1ncc(cc1F)c1cc(Cl)cc(c1c1nnn(n1)C)F)NC(=O)c1onc(c1)OC
  • InChi: 1S/C22H20ClF2N9O4/c1-4-34(30-21(35)17-8-18(37-3)31-38-17)22(36)27-10-16-14(24)5-11(9-26-16)13-6-12(23)7-15(25)19(13)20-28-32-33(2)29-20/h5-9H,4,10H2,1-3H3,(H,27,36)(H,30,35)
  • InChiKey: CPQOSUWWNIIIDN-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
Homo sapiens bradykinin receptor B1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.006 0.0761 0.2803
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0054 0.0638 0.2478
Mycobacterium ulcerans DNA polymerase IV 0.0082 0.1212 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.1212 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1001 0.8178
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Leishmania major DNA polymerase eta, putative 0.0081 0.1188 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.1001 1
Trypanosoma brucei unspecified product 0.0038 0.0282 0.1969
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0146 0.2566 0.9966
Trypanosoma brucei unspecified product 0.0038 0.0282 0.1969
Giardia lamblia DINP protein human, muc B family 0.0061 0.078 1
Leishmania major DNA polymerase kappa, putative 0.0061 0.078 0.6405
Mycobacterium ulcerans DNA polymerase IV 0.0082 0.1212 0.5
Treponema pallidum 5'-nucleotidase (ushA) 0.0146 0.2574 0.5
Echinococcus granulosus dna polymerase kappa 0.0082 0.1212 1
Plasmodium vivax flap endonuclease 1, putative 0.0027 0.0054 0.5
Giardia lamblia Hypothetical protein 0.006 0.0752 0.9605
Trypanosoma brucei DNA polymerase IV, putative 0.0075 0.107 0.877
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.1212 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.1212 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0043 0.0398 0.1363
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.078 0.6271
Plasmodium falciparum flap endonuclease 1 0.0027 0.0054 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0499 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0422 0.037
Schistosoma mansoni DNA polymerase eta 0.0081 0.1188 0.4615
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.1001 0.389
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0082 0.1212 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1001 0.8178
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Echinococcus multilocularis dna polymerase kappa 0.0082 0.1212 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0425 0.3199
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.1001 0.0952
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Trypanosoma brucei DNA polymerase IV, putative 0.0082 0.1212 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0054 0.0638 0.6164
Schistosoma mansoni terminal deoxycytidyl transferase 0.0054 0.0638 0.2478
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0054 0.0638 0.0587
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0422 0.3174
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Echinococcus multilocularis dna polymerase eta 0.0081 0.1188 0.9792
Toxoplasma gondii 5'-nucleotidase, C-terminal domain-containing protein 0.0146 0.2574 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0425 0.3199
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0638 0.0587
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0061 0.078 1
Trypanosoma brucei unspecified product 0.0075 0.107 0.877
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0365 0.2689
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0365 0.2689
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.1001 0.0952
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0398 0.2966
Brugia malayi ImpB/MucB/SamB family protein 0.0081 0.1188 0.114
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Schistosoma mansoni 23-cyclic-nucleotide 2-phosphodiesterase 0.0146 0.2574 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.1188 0.114
Echinococcus granulosus dna polymerase eta 0.0081 0.1188 0.9792
Trypanosoma brucei DNA polymerase kappa, putative 0.0082 0.1212 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0422 0.3174
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.1001 0.8178
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.1001 0.8353
Leishmania major DNA polymerase eta, putative 0.0043 0.0398 0.3029
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0425 0.3199
Brugia malayi polk-prov protein 0.0044 0.0422 0.037
Trypanosoma brucei DNA polymerase eta, putative 0.0081 0.1188 0.9792
Trichomonas vaginalis DNA polymerase eta, putative 0.0082 0.1212 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0054 0.0638 0.5041
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.1001 0.8178
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0061 0.078 0.6405
Trypanosoma brucei DNA polymerase IV, putative 0.0082 0.1212 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0082 0.1212 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0054 0.0638 0.5041
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.1001 0.8178
Trypanosoma cruzi DNA polymerase eta, putative 0.0081 0.1188 0.9792

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.2 nM Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization ChEMBL. 20015645

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

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.