Detailed information for compound 1596032

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.383 | Formula: C22H20Cl2FN3OS
  • H donors: 1 H acceptors: 1 LogP: 5.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)c1c(csc1N)CN1CCN(CC1)c1ccc(cc1Cl)F
  • InChi: 1S/C22H20Cl2FN3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-7-9-28(10-8-27)19-6-5-17(25)11-18(19)24/h1-6,11,13H,7-10,12,26H2
  • InChiKey: FJERGVLETHXCBK-UHFFFAOYSA-N  

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) pigment dispersing factor receptor c 0.0054 0.1108 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0572 0.5
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0043 0.0572 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.0285 0.233
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.1222 1
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0238 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0043 0.0572 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0043 0.0572 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0572 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0043 0.0572 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0572 0.5
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0043 0.0572 0.4683
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0238 1 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.1222 1
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0238 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1222 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1222 0.1222
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0648 0.4409
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0043 0.0572 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1108 0.8785
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.1039 0.9162
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.1222 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1108 0.8785
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0043 0.0572 0.5
Brugia malayi Cytochrome P450 family protein 0.0044 0.0648 0.3873
Plasmodium falciparum methionine aminopeptidase 2 0.0043 0.0572 1
Leishmania major methionine aminopeptidase 2, putative 0.0043 0.0572 0.4683
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.1222 0.1222
Giardia lamblia Methionine aminopeptidase 0.0043 0.0572 0.5
Entamoeba histolytica methionine aminopeptidase, putative 0.0043 0.0572 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.1108 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0043 0.0572 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0043 0.0572 0.5
Loa Loa (eye worm) initiation factor 2-associated protein 0.0043 0.0572 0.3492
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.1222 1
Brugia malayi initiation factor 2-associated protein. 0.0043 0.0572 0.3068

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -70 % Allosteric enhancer activity at recombinant human A1 adenosine receptor expressed in CHO cells assessed as change in forskolin-induced cAMP production at 10 uM after 6 mins by radioimmunoassay ChEMBL. 22182575
Activity (functional) = -39 % Allosteric enhancer activity at recombinant human A1 adenosine receptor expressed in CHO cells assessed as change in forskolin-induced cAMP production at 1 uM after 6 mins by radioimmunoassay ChEMBL. 22182575
Activity (functional) = -6.2 % Allosteric enhancer activity at recombinant human A1 adenosine receptor expressed in CHO cells assessed as change in forskolin-induced cAMP production at 0.1 uM after 6 mins by radioimmunoassay ChEMBL. 22182575
Activity (functional) = 6.1 % Allosteric enhancer activity at recombinant human A1 adenosine receptor expressed in CHO cells assessed as change in forskolin-induced cAMP production at 0.01 uM after 6 mins by radioimmunoassay ChEMBL. 22182575
Inhibition (binding) = 0 % Displacement of [3H]MRE3008F20 from recombinant human A3 adenosine receptor expressed in CHO cells at 10 uM after 120 mins by scintillation counting ChEMBL. 22182575
Inhibition (binding) = 0 % Displacement of [3H]ZM241385 from recombinant human A2A adenosine receptor expressed in CHO cells at 10 uM after 60 mins by scintillation counting ChEMBL. 22182575
Inhibition (binding) = 0 % Displacement of [3H]DPCPX from recombinant human A1 adenosine receptor expressed in CHO cells at 10 uM after 120 mins by scintillation counting ChEMBL. 22182575

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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