Detailed information for compound 1601617

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.764 | Formula: C19H12ClF4N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1COc2c(N1)cc(cc2Cl)c1cc(nn1c1ccc(cc1C)F)C(F)(F)F
  • InChi: 1S/C19H12ClF4N3O2/c1-9-4-11(21)2-3-14(9)27-15(7-16(26-27)19(22,23)24)10-5-12(20)18-13(6-10)25-17(28)8-29-18/h2-7H,8H2,1H3,(H,25,28)
  • InChiKey: WDYCDBMOJVBUFD-UHFFFAOYSA-N  

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 androgen receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 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
Schistosoma mansoni pyruvate kinase 0.0324 0.3551 0.3154
Schistosoma mansoni pyruvate kinase 0.0324 0.3551 0.3154
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0233 0.1835 0.4225
Trypanosoma brucei pyruvate kinase 1 0.0324 0.3551 0.3551
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0667 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0324 0.3551 0.3551
Plasmodium falciparum pyruvate kinase 0.0324 0.3551 1
Wolbachia endosymbiont of Brugia malayi pyruvate phosphate dikinase 0.0136 0 0.5
Trichomonas vaginalis pyruvate kinase, putative 0.0324 0.3551 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0324 0.3551 0.3551
Leishmania major developmentally regulated phosphoprotein-like protein 0.0667 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0324 0.3551 0.3551
Giardia lamblia Pyruvate kinase 0.0166 0.058 0.1633
Loa Loa (eye worm) pyruvate kinase 0.0324 0.3551 0.2227
Mycobacterium ulcerans pyruvate kinase 0.0324 0.3551 1
Echinococcus granulosus pyruvate kinase 0.0324 0.3551 0.3154
Toxoplasma gondii pyruvate kinase PyK1 0.0324 0.3551 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0667 1 1
Giardia lamblia Pyruvate kinase 0.0324 0.3551 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0233 0.1835 0.1835
Schistosoma mansoni pyruvate dehydrogenase 0.063 0.9302 0.9259
Entamoeba histolytica pyruvate kinase, putative 0.0226 0.1704 1
Treponema pallidum pyruvate phosphate dikinase 0.0136 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0667 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0324 0.3551 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0324 0.3551 0.5
Loa Loa (eye worm) hypothetical protein 0.0667 1 1
Leishmania major pyruvate kinase 0.0324 0.3551 0.3551
Loa Loa (eye worm) pyruvate kinase 0.0324 0.3551 0.2227
Mycobacterium leprae Probable pyruvate kinase PykA 0.0324 0.3551 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0667 1 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0324 0.3551 1
Plasmodium vivax pyruvate kinase, putative 0.0324 0.3551 1
Schistosoma mansoni pyruvate dehydrogenase 0.063 0.9302 0.9259
Schistosoma mansoni pyruvate dehydrogenase 0.0667 1 1
Trichomonas vaginalis pyruvate kinase, putative 0.0324 0.3551 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0667 1 1
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0233 0.1835 0.1835
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0233 0.1835 0.1835
Echinococcus multilocularis pyruvate kinase 0.0324 0.3551 0.3154
Loa Loa (eye worm) hypothetical protein 0.0324 0.3551 0.2227
Chlamydia trachomatis pyruvate kinase 0.0324 0.3551 1
Leishmania major pyruvate kinase 0.0324 0.3551 0.3551
Echinococcus multilocularis pyruvate kinase 0.0256 0.2265 0.1789
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.027 0.2534 0.6575
Loa Loa (eye worm) pyruvate kinase 0.0324 0.3551 0.2227
Echinococcus granulosus pyruvate kinase 0.0324 0.3551 0.3154
Onchocerca volvulus Pyruvate kinase homolog 0.0324 0.3551 0.5
Echinococcus multilocularis pyruvate kinase 0.0324 0.3551 0.3154

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 nM Displacement of [3H]aldosterone from cytosolic human MR expressed in HEK293 cells after 16 hrs by scintillation counting ChEMBL. 22074142
IC50 (functional) = 70 nM Antagonist activity at human MR transfected in human COS1 cells after 1 day by luciferase reporter gene assay ChEMBL. 22074142
IC50 (binding) = 200 nM Displacement of [3H]dexomethasone from GR ChEMBL. 22074142
IC50 (binding) = 930 nM Displacement of [3H]progesterone from PR ChEMBL. 22074142
IC50 (binding) = 4500 nM Displacement of [3H]testosterone from AR ChEMBL. 22074142

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.