Detailed information for compound 1491964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 399.409 | Formula: C22H20F3N3O
  • H donors: 1 H acceptors: 1 LogP: 5.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccccc1c1ccc2c(c1)nc([nH]2)C1=NOC2(C1)CCCCC2)(F)F
  • InChi: 1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)27-20(26-17)19-13-21(29-28-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27)
  • InChiKey: NHSSRJOHWVTSGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Canis familiaris Transient receptor potential M8 protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Echinococcus granulosus transient receptor potential cation channel Transient receptor potential M8 protein   1104 aa 1114 aa 24.9 %
Schistosoma mansoni transient receptor potential cation channel subfamily m member Transient receptor potential M8 protein   1104 aa 1075 aa 25.3 %
Echinococcus multilocularis transient receptor potential cation channel Transient receptor potential M8 protein   1104 aa 1108 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum protoporphyrinogen oxidase 0.0044 0.055 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0293 0.8568 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0044 0.055 0.5
Plasmodium vivax hypothetical protein, conserved 0.0044 0.055 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0044 0.055 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0044 0.055 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0044 0.055 0.5
Leishmania major UDP-galactopyranose mutase 0.0044 0.055 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0337 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0337 1 1
Brugia malayi hypothetical protein 0.0044 0.055 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0044 0.055 0.5
Brugia malayi SWIRM domain containing protein 0.0044 0.055 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0044 0.055 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0044 0.055 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0337 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0293 0.8568 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0337 1 0.5
Onchocerca volvulus 0.0044 0.055 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0044 0.055 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.055 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0044 0.055 0.5
Plasmodium vivax hypothetical protein, conserved 0.0044 0.055 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.1 nM Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibition of intracellular calcium accumulation by FLIPR assay ChEMBL. 21128593
IC50 (ADMET) = 1.7 uM Inhibition of CYP2C9 in human liver microsomes after 15 mis ChEMBL. 21128593
Inhibition (binding) = 72 % Inhibition of radioligand binding to 5HT2B receptor ChEMBL. 21128593
Inhibition (binding) = 98 % Inhibition of radioligand binding to 5HT1B receptor ChEMBL. 21128593

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.

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