Detailed information for compound 1770883

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.933 | Formula: C23H19ClFN3OS
  • H donors: 1 H acceptors: 1 LogP: 5.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)c1c(csc1N)CN1CCn2c(C1)cc1c2ccc(c1)F
  • InChi: 1S/C23H19ClFN3OS/c24-17-3-1-14(2-4-17)22(29)21-16(13-30-23(21)26)11-27-7-8-28-19(12-27)10-15-9-18(25)5-6-20(15)28/h1-6,9-10,13H,7-8,11-12,26H2
  • InChiKey: KQURMRAPCBMUHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0072 0.0414 0.0494
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Echinococcus multilocularis transient receptor potential ion channel A 0.0093 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.006 0.0284 0.0339
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1486 0.177
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0077 0.0092
Loa Loa (eye worm) hypothetical protein 0.0095 0.068 0.081
Schistosoma mansoni hypothetical protein 0.0168 0.1525 0.1758
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0108 0.0831 0.0831
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Brugia malayi mbt repeat family protein 0.0095 0.068 0.081
Loa Loa (eye worm) hypothetical protein 0.0052 0.0188 0.0224
Echinococcus granulosus expressed conserved protein 0.0093 0.066 0.0786
Loa Loa (eye worm) hypothetical protein 0.0105 0.0797 0.095
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0256 0.254 0.3027
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.122 0.122
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0952 0.1135
Schistosoma mansoni sex comb on midleg homolog 0.0095 0.068 0.0744
Schistosoma mansoni myelin transcription factor 1 myt1 0.0108 0.0831 0.0926
Schistosoma mansoni patched 1 0.0042 0.0077 0.0021
Echinococcus multilocularis protein patched 0.0042 0.0077 0.0077
Brugia malayi mbt repeat family protein 0.0095 0.068 0.081
Loa Loa (eye worm) hypothetical protein 0.0096 0.0697 0.0831
Echinococcus multilocularis SAM and MBT domain containing protein 0.0095 0.068 0.068
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0077 0.0092
Echinococcus multilocularis transient receptor potential gamma protein 0.0096 0.0697 0.0697
Schistosoma mansoni hypothetical protein 0.0168 0.1525 0.1758
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.0797 0.095
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.0797 0.095
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1629 0.6301
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0952 0.1135
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Schistosoma mansoni transient receptor potential channel 0.0064 0.0321 0.0314
Echinococcus multilocularis polycomb protein SCMH1 0.0095 0.068 0.068
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.0729 0.0729
Loa Loa (eye worm) MBCTL1 0.0108 0.0831 0.099
Loa Loa (eye worm) hypothetical protein 0.0042 0.0077 0.0092
Brugia malayi MH2 domain containing protein 0.0118 0.0952 0.1135
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.0729 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.0414 0.0426
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0321 0.0321
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0095 0.068 0.0744
Loa Loa (eye worm) mbt repeat family protein 0.0095 0.068 0.081
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0373 0.3894 0.3894
Echinococcus multilocularis serotonin receptor 0.0164 0.1486 0.1486
Loa Loa (eye worm) hypothetical protein 0.0164 0.1486 0.177
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.0321 0.0321
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.0797 0.095
Schistosoma mansoni biogenic amine (5HT) receptor 0.0164 0.1486 0.1711
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0762 0.8394 0.8394
Schistosoma mansoni hypothetical protein 0.0575 0.6231 0.7405
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Echinococcus granulosus polycomb protein SCMH1 0.0095 0.068 0.081
Schistosoma mansoni transient receptor potential channel 0.0064 0.0321 0.0314
Brugia malayi hypothetical protein 0.0762 0.8394 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0729 0.0869
Onchocerca volvulus Glucosylceramidase homolog 0.0168 0.1525 1
Echinococcus multilocularis serotonin receptor 0.0164 0.1486 0.1486
Echinococcus granulosus transient receptor potential gamma protein 0.0096 0.0697 0.0831
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Echinococcus granulosus geminin 0.0168 0.1525 0.1817
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0256 0.254 0.3027
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.0729 0.0869
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Echinococcus multilocularis histone acetyltransferase MYST2 0.0108 0.0831 0.0831
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0077 0.0092
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.122 0.1453
Brugia malayi Serine/threonine-protein kinase SULU 0.0762 0.8394 1
Schistosoma mansoni serine/threonine protein kinase 0.0762 0.8394 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0077 0.0077
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0373 0.3894 0.4639
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0762 0.8394 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0108 0.0831 0.099
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1629 0.6301
Echinococcus granulosus SAM and MBT domain containing protein 0.0095 0.068 0.081
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0108 0.0831 0.099
Echinococcus granulosus transient receptor potential ion channel A 0.0093 0.066 0.0786
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0321 0.0383
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0108 0.0831 0.099
Schistosoma mansoni transient receptor potential channel 4 0.0096 0.0697 0.0765
Trichomonas vaginalis glucosylceramidase, putative 0.0256 0.254 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0831 0.099
Schistosoma mansoni transient receptor potential channel 0.0096 0.0697 0.0765
Echinococcus multilocularis protein dispatched 1 0.0048 0.0147 0.0147
Schistosoma mansoni sex comb on midleg homolog 0.0095 0.068 0.0744
Echinococcus multilocularis expressed conserved protein 0.0093 0.066 0.066
Echinococcus granulosus biogenic amine 5HT receptor 0.0164 0.1486 0.177
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0762 0.8394 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0747 0.0825
Trichomonas vaginalis glucosylceramidase, putative 0.0168 0.1525 0.5877
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.0321 0.0383
Brugia malayi CHE-14 protein 0.0042 0.0077 0.0092
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.0729 0.0869
Echinococcus multilocularis geminin 0.0168 0.1525 0.1525
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.0414 0.0494

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 60 mins by scintillation counting ChEMBL. 23911855
Inhibition (binding) = 2 % Displacement of [3H]ZM 241385 from human adenosine A2A receptor expressed in CHO cells at 10 uM after 60 mins by scintillation counting ChEMBL. 23911855
Inhibition (binding) = 5 % Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in CHO cells at 10 uM after 60 mins by scintillation counting ChEMBL. 23911855
Inhibition (binding) = 65 % Allosteric enhancement of human adenosine A1 receptor expressed in CHO cells assessed as inhibition of CCPA-induced cAMP production at 100 nM after 10 mins ChEMBL. 23911855
Inhibition (functional) = 69 % Allosteric enhancement of human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production at 10 uM after 10 mins ChEMBL. 23911855

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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