Detailed information for compound 1837876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.728 | Formula: C16H10ClFN4O2
  • H donors: 0 H acceptors: 3 LogP: 3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)n(Cc1nnn(c1)c1ccccc1F)c(=O)o2
  • InChi: 1S/C16H10ClFN4O2/c17-10-5-6-15-14(7-10)21(16(23)24-15)8-11-9-22(20-19-11)13-4-2-1-3-12(13)18/h1-7,9H,8H2
  • InChiKey: ITUUJJYQRZKISJ-UHFFFAOYSA-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 prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) 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 high voltage-activated calcium channel Cav2A 0.0194 0.5 0.5
Onchocerca volvulus 0.0194 0.5 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0194 0.5 0.5
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0194 0.5 0.5
Loa Loa (eye worm) calcium channel 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0194 0.5 0.5
Echinococcus granulosus two pore calcium channel protein 1 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0194 0.5 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus voltage gated potassium channel 0.0194 0.5 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0194 0.5 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0194 0.5 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus multilocularis two pore calcium channel protein 1 0.0194 0.5 0.5
Loa Loa (eye worm) ion channel NompC 0.0194 0.5 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0194 0.5 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0194 0.5 0.5
Leishmania major hypothetical protein, unknown function 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0194 0.5 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit. C. elegans egl-36 ortholog 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0194 0.5 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated cation channel 0.0194 0.5 0.5
Brugia malayi voltage-dependent calcium channel 0.0194 0.5 0.5
Echinococcus granulosus hypothetical protein 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0194 0.5 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0194 0.5 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Echinococcus multilocularis sodium channel protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0194 0.5 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0194 0.5 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential channel 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0194 0.5 0.5
Schistosoma mansoni vesicular amine transporter 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Brugia malayi hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0194 0.5 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0194 0.5 0.5
Echinococcus multilocularis sodium leak channel non selective protein 0.0194 0.5 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated ion channel 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Brugia malayi Large-conductance calcium-activated potassium channel Slo-1 (KCNMA) alpha subunit. C. elegans slo-1 ortholog 0.0194 0.5 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0194 0.5 0.5
Echinococcus granulosus sodium leak channel non selective protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0194 0.5 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0194 0.5 0.5
Echinococcus granulosus sodium channel protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus granulosus voltage gated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0194 0.5 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus multilocularis conserved hypothetical protein 0.0194 0.5 0.5
Echinococcus multilocularis shaker cognate 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0194 0.5 0.5
Echinococcus multilocularis voltage gated hydrogen channel 1 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0194 0.5 0.5
Echinococcus multilocularis calcium activated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0194 0.5 0.5
Schistosoma mansoni calcium-activated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0194 0.5 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0194 0.5 0.5
Echinococcus granulosus hyperpolarization activated cyclic 0.0194 0.5 0.5
Echinococcus granulosus shaker cognate 0.0194 0.5 0.5
Brugia malayi Transient-receptor-potential like protein 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0194 0.5 0.5
Echinococcus granulosus Potassium voltage gated channel protein Shaw 0.0194 0.5 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0194 0.5 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0194 0.5 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0194 0.5 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential channel 0.0194 0.5 0.5
Leishmania major hypothetical protein, conserved 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential gamma protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated calcium channel, alpha subunit 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus two pore calcium channel protein 2 0.0194 0.5 0.5
Loa Loa (eye worm) voltage-dependent calcium channel 0.0194 0.5 0.5
Echinococcus multilocularis transfer RNA-Gly 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential channel 0.0194 0.5 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0194 0.5 0.5
Brugia malayi olfactory channel protein osm-9 0.0194 0.5 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily C 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily C 0.0194 0.5 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus voltage gated hydrogen channel 1 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Loa Loa (eye worm) voltage-gated calcium channel 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential gamma protein 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-dependent calcium channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Brugia malayi Voltage-gated calcium channel, P/Q-type, alpha subunit. C. elegans unc-2 ortholog 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0194 0.5 0.5
Schistosoma mansoni 60S ribosomal protein L21 0.0194 0.5 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0194 0.5 0.5
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0194 0.5 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0194 0.5 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Loa Loa (eye worm) ryanodine receptor 0.0194 0.5 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0194 0.5 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.0194 0.5 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily m member 0.0194 0.5 0.5
Brugia malayi cation channel family protein 0.0194 0.5 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus calcium activated potassium channel 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0194 0.5 0.5
Schistosoma mansoni calcium channel voltage-dependent p/q type alpha 1a-related 0.0194 0.5 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0194 0.5 0.5
Echinococcus granulosus potassium large conductance calcium activated 0.0194 0.5 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0194 0.5 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0194 0.5 0.5
Schistosoma mansoni ryanodine receptor related 0.0194 0.5 0.5
Brugia malayi cation channel family protein 0.0194 0.5 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0194 0.5 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0194 0.5 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0194 0.5 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0194 0.5 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0194 0.5 0.5
Schistosoma mansoni two-pore calcium channel 0.0194 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.5 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0194 0.5 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0194 0.5 0.5
Toxoplasma gondii hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0194 0.5 0.5
Toxoplasma gondii hypothetical protein 0.0194 0.5 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0194 0.5 0.5
Echinococcus multilocularis two pore calcium channel protein 2 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel protein 0.0194 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0194 0.5 0.5
Echinococcus granulosus potassium voltage gated channel subfamily D 0.0194 0.5 0.5
Echinococcus multilocularis potassium large conductance calcium activated 0.0194 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.1 uM Inhibition of human recombinant COX2 expressed in insect cell expression system using TMPD and arachidonic acid as substrate incubated for 1 min prior to substrate addition by spectrophotometry ChEMBL. 24211633
IC50 (binding) = 138.25 uM Inhibition of COX1 (unknown origin) ChEMBL. 24211633

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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