Detailed information for compound 1976934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.449 | Formula: C21H18FN3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(ccc1Oc1ccccc1C(C)C)S(=O)(=O)Nc1ccc(cn1)F
  • InChi: 1S/C21H18FN3O3S/c1-14(2)18-5-3-4-6-20(18)28-19-9-8-17(11-15(19)12-23)29(26,27)25-21-10-7-16(22)13-24-21/h3-11,13-14H,1-2H3,(H,24,25)
  • InChiKey: PYWIKPJBJSQJMG-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 solute carrier family 22 (organic anion/urate transporter), member 12 Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi major facilitator superfamily protein solute carrier family 22 (organic anion/urate transporter), member 12 519 aa 541 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tubulin subunit beta 0.0027 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus tubulin beta 4A class IVa 0.0027 0.5 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0027 0.5 0.5
Loa Loa (eye worm) beta-tubulin 0.0027 0.5 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis beta tubulin 0.0027 0.5 0.5
Brugia malayi beta-tubulin, identical 0.0027 0.5 0.5
Toxoplasma gondii beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus multilocularis beta tubulin 0.0027 0.5 0.5
Trichomonas vaginalis tubulin, putative 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0027 0.5 0.5
Plasmodium vivax tubulin beta chain, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Entamoeba histolytica tubulin family protein 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Plasmodium falciparum tubulin beta chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Trypanosoma cruzi beta tubulin, putative 0.0027 0.5 0.5
Echinococcus granulosus Tubulin beta 2C chain 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Echinococcus multilocularis tubulin beta 1 chain 0.0027 0.5 0.5
Giardia lamblia Beta tubulin 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Schistosoma mansoni tubulin subunit beta 0.0027 0.5 0.5
Echinococcus granulosus beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus multilocularis Tubulin beta 2C chain 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus tubulin beta 1 chain 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Toxoplasma gondii beta-1 tubulin, putative 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Echinococcus granulosus beta tubulin 0.0027 0.5 0.5
Loa Loa (eye worm) BEN-1 protein 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Leishmania major beta tubulin 0.0027 0.5 0.5
Toxoplasma gondii beta-tubulin, putative 0.0027 0.5 0.5
Trypanosoma brucei beta tubulin 0.0027 0.5 0.5
Loa Loa (eye worm) tubulin beta chain 0.0027 0.5 0.5
Echinococcus granulosus tubulin subunit beta 0.0027 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1382 nM BindingDB_Patents: Inhibition Assay. Assay compound plates were prepared by diluting the compounds of formula (I) with chloride-free buffer (125 mM Na-gluconate, 4.8 mM K-gluconate, 1.3 mM Ca-gluconate, 1.2 mM KH2PO4, 1.2 mM MgSO4, 5.6 mM D-glucose, 25 mM HEPES, pH 7.4 with NaOH) in 100% DMSO to a final concentration of 1% DMSO. [14C]-Uric Uric acid working stock was made by addition of radiolabeled compound to a final concentration of 120 nM in chloride-free buffer. In all wells, the final assay concentration of solvent (DMSO) was 0.25%; the final assay concentration of [14C]-uric acid was 30 nM in chloride-free buffer and the final compound of formula (I) concentrations ranged from 0 to 10 uM. The vehicle comparator was DMSO (i.e. no inhibition of uric acid transport) and the pharmacological blockade (i.e. 100% inhibition of uric acid transport) was defined by benzbromarone at 10 uM final assay concentration.After pre-incubation, cells were washed with 50 uL of chloride-free buffer. ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.