Detailed information for compound 925553

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.853 | Formula: C22H19ClF3N3O2
  • H donors: 2 H acceptors: 2 LogP: 4.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCC1(CF)C[C@@H](NC(=O)Nc2c(F)ccc3c2cc(C)nc3)c2c(O1)cc(cc2)Cl
  • InChi: 1S/C22H19ClF3N3O2/c1-12-6-16-13(9-27-12)2-5-17(26)20(16)29-21(30)28-18-8-22(10-24,11-25)31-19-7-14(23)3-4-15(18)19/h2-7,9,18H,8,10-11H2,1H3,(H2,28,29,30)/t18-/m1/s1
  • InChiKey: HHCTVDPCVPYKCO-GOSISDBHSA-N  

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 transient receptor potential cation channel, subfamily V, member 1 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
Echinococcus granulosus glycine receptor subunit beta 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Onchocerca volvulus 0.0064 0.0867 0.0867
Echinococcus multilocularis glycine receptor subunit beta 0.0064 0.0867 0.2547
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0064 0.0867 0.2547
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0034 0.0125 0.0125
Loa Loa (eye worm) carboxylesterase 0.0164 0.3403 0.3403
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0064 0.0867 0.0867
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0064 0.0867 0.0867
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0426 1 1
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0396 0.9258 0.9258
Onchocerca volvulus 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0064 0.0867 0.2547
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0064 0.0867 0.2547
Echinococcus granulosus acetylcholinesterase 0.0164 0.3403 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0064 0.0867 0.0867
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0034 0.0125 0.0125
Echinococcus granulosus carboxylesterase 5A 0.0164 0.3403 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0064 0.0867 0.0867
Echinococcus granulosus acetylcholinesterase 0.0164 0.3403 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) LGC-31 protein 0.0064 0.0867 0.0867
Brugia malayi excitatory GABA receptor EXP-1A 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) ACC-1 protein 0.0064 0.0867 0.0867
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Onchocerca volvulus 0.0426 1 1
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0064 0.0867 0.0867
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0064 0.0867 0.2547
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0064 0.0867 0.0867
Onchocerca volvulus 0.0426 1 1
Echinococcus multilocularis glycine receptor subunit beta 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0064 0.0867 0.2547
Echinococcus granulosus glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) GABA receptor subunit 0.0034 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0064 0.0867 0.0867
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0064 0.0867 0.2547
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0164 0.3403 0.3403
Echinococcus granulosus nAChR subunit 0.0034 0.0125 0.0366
Onchocerca volvulus 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0426 1 1
Onchocerca volvulus 0.0034 0.0125 0.0125
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0064 0.0867 0.0867
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0064 0.0867 0.2547
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) ACC-1 protein 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0064 0.0867 0.0867
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0034 0.0125 0.0125
Onchocerca volvulus 0.0034 0.0125 0.0125
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0164 0.3403 0.3403
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0064 0.0867 0.0867
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0064 0.0867 0.2547
Brugia malayi Carboxylesterase family protein 0.0164 0.3403 0.3403
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Brugia malayi Carboxylesterase family protein 0.0164 0.3403 0.3403
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0064 0.0867 0.0867
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0064 0.0867 0.0867
Entamoeba histolytica hypothetical protein 0.0034 0.0125 0.5
Echinococcus granulosus glycine receptor subunit beta 0.0064 0.0867 0.2547
Onchocerca volvulus Putative nachr subunit 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0064 0.0867 0.0867
Echinococcus multilocularis nAChR subunit 0.0034 0.0125 0.0366
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Echinococcus multilocularis carboxylesterase 5A 0.0164 0.3403 1
Echinococcus multilocularis nAChR subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0064 0.0867 0.2547
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3403 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Echinococcus granulosus glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0064 0.0867 0.2547
Onchocerca volvulus 0.0426 1 1
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0064 0.0867 0.0867
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0034 0.0125 0.0125
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0064 0.0867 0.0867
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0034 0.0125 0.0125
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0426 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0125 0.0125
Echinococcus granulosus nAChR subunit 0.0064 0.0867 0.2547
Loa Loa (eye worm) hypothetical protein 0.0426 1 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0034 0.0125 0.0125
Loa Loa (eye worm) acetylcholinesterase 1 0.0164 0.3403 0.3403
Schistosoma mansoni nAChR subunit 0.0064 0.0867 0.0867
Loa Loa (eye worm) hypothetical protein 0.0164 0.3403 0.3403
Echinococcus multilocularis acetylcholinesterase 0.0164 0.3403 1
Brugia malayi Cation transporter family protein 0.0064 0.0867 0.0867
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0064 0.0867 0.0867
Brugia malayi Cation transporter family protein 0.0064 0.0867 0.0867
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0064 0.0867 0.2547
Schistosoma mansoni neurotransmitter gated ion channel 0.0034 0.0125 0.0125

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 22 nM Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay ChEMBL. 25100568
Inhibition (binding) = 91 % Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as ph 5.0-induced calcium flux at 30 uM by FLIPR assay ChEMBL. 25100568

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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