Detailed information for compound 1020247

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.487 | Formula: C19H25F3N4O3S
  • H donors: 0 H acceptors: 5 LogP: 1.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccc(nn1)C(F)(F)F)(C)C
  • InChi: 1S/C19H25F3N4O3S/c1-17(2)13-5-6-18(17,15(27)11-13)12-30(28,29)26-9-7-25(8-10-26)16-4-3-14(23-24-16)19(20,21)22/h3-4,13H,5-12H2,1-2H3/t13-,18-/m1/s1
  • InChiKey: VOTQKPSOHQUIPE-FZKQIMNGSA-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 chemokine (C-X-C motif) receptor 3 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
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.3253 0.5
Echinococcus multilocularis pyruvate kinase 0.0036 0.3253 0.4305
Trypanosoma brucei pyruvate kinase 1 0.0036 0.3253 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.4024 0.4348
Echinococcus multilocularis zinc finger protein 0.002 0.0333 0.0228
Leishmania major pyruvate kinase 0.0036 0.3253 0.5
Echinococcus multilocularis pyruvate kinase 0.0029 0.1918 0.2441
Plasmodium falciparum pyruvate kinase 0.0036 0.3253 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.2863 0.183
Schistosoma mansoni hypothetical protein 0.0021 0.0518 0.0447
Loa Loa (eye worm) hypothetical protein 0.0043 0.4357 0.4709
Loa Loa (eye worm) hypothetical protein 0.0036 0.3253 0.3515
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.3253 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.3611 0.3902
Echinococcus granulosus pyruvate kinase 0.0036 0.3253 0.4305
Schistosoma mansoni pyruvate kinase 0.0036 0.3253 0.3959
Schistosoma mansoni pyruvate kinase 0.0036 0.3253 0.3959
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.3253 0.2277
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0851 0.0875
Echinococcus multilocularis pyruvate kinase 0.0036 0.3253 0.4305
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.7332 1
Leishmania major pyruvate kinase 0.0036 0.3253 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.5614 0.6066
Loa Loa (eye worm) hypothetical protein 0.0071 0.9254 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.7332 1
Loa Loa (eye worm) pyruvate kinase 0.0036 0.3253 0.3515
Echinococcus granulosus zinc finger protein 0.002 0.0333 0.0228
Loa Loa (eye worm) hypothetical protein 0.005 0.5614 0.6066
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.3253 0.5
Loa Loa (eye worm) pyruvate kinase 0.0036 0.3253 0.3515
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.3253 0.2277
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0036 0.3253 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.5614 0.4979
Schistosoma mansoni zinc finger protein 0.002 0.0333 0.021
Mycobacterium leprae Probable pyruvate kinase PykA 0.0036 0.3253 0.5
Entamoeba histolytica pyruvate kinase, putative 0.0025 0.1336 0.5
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.3253 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.1336 0.1444
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.3253 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.3253 0.5
Schistosoma mansoni bromodomain containing protein 0.0063 0.7956 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.2863 0.3093
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0851 0.0951
Chlamydia trachomatis pyruvate kinase 0.0036 0.3253 0.5
Giardia lamblia Pyruvate kinase 0.0036 0.3253 1
Mycobacterium ulcerans pyruvate kinase 0.0036 0.3253 0.5
Plasmodium vivax pyruvate kinase, putative 0.0036 0.3253 1
Brugia malayi Bromodomain containing protein 0.0038 0.3599 0.2673
Loa Loa (eye worm) pyruvate kinase-PB 0.0025 0.1336 0.1444
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.3186 0.4211
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.3253 0.5
Loa Loa (eye worm) pyruvate kinase 0.0036 0.3253 0.3515
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0851 0.0951
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.3253 0.5
Echinococcus granulosus pyruvate kinase 0.0036 0.3253 0.4305
Schistosoma mansoni hypothetical protein 0.0034 0.2863 0.3458
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.3253 0.5
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0518 0.0559
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.5614 0.4979

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.3 Antagonist activity at human recombinant CXCR3 receptor expressed in CHO-K1 cells assessed as human IP10-induced calcium flux by FLIPR assay ChEMBL. 19014886

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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