Detailed information for compound 1474816

Basic information

Technical information
  • TDR Targets ID: 1474816
  • Name: 2-[6-(2-chlorophenyl)-1-phenylpyrazolo[4,5-e] pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyr azol-4-yl)acetamide
  • MW: 504.006 | Formula: C25H22ClN7OS
  • H donors: 1 H acceptors: 5 LogP: 4.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1c(C)nn(c1C)C)CSc1nc(nc2c1cnn2c1ccccc1)c1ccccc1Cl
  • InChi: 1S/C25H22ClN7OS/c1-15-22(16(2)32(3)31-15)28-21(34)14-35-25-19-13-27-33(17-9-5-4-6-10-17)24(19)29-23(30-25)18-11-7-8-12-20(18)26/h4-13H,14H2,1-3H3,(H,28,34)
  • InChiKey: RHBOYDNLTUAAKW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6-(2-chlorophenyl)-1-phenyl-pyrazolo[4,5-e]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
  • 2-[[6-(2-chlorophenyl)-1-phenyl-4-pyrazolo[4,5-e]pyrimidinyl]thio]-N-(1,3,5-trimethyl-4-pyrazolyl)acetamide
  • 2-[[6-(2-chlorophenyl)-1-phenyl-pyrazolo[4,5-e]pyrimidin-4-yl]thio]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
  • 2-[6-(2-chlorophenyl)-1-phenyl-pyrazolo[4,5-e]pyrimidin-4-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)ethanamide
  • ASN 07855620
  • MLS000529358
  • SMR000121833
  • 2-[6-(2-Chloro-phenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-acetamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia DINP protein human, muc B family 0.0023 0.001 0.5
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0073 0.0819
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0347 0.4373
Mycobacterium ulcerans hypothetical protein 0.0192 0.0391 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.001 0.5
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.0347 0.4373
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0093 0.0093
Schistosoma mansoni DNA polymerase eta 0.0023 0.001 0.001
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0073 0.0819
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0026 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0026 0.0209
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.001 0.001
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.005 0.005
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0781 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0026 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.0347 0.4373
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.001 0.001
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.0781 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.001 0.001
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0228 0.0473 0.0473
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0093 0.0093
Schistosoma mansoni Protein orai-1 0.4445 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0026 0.0026
Echinococcus multilocularis dna polymerase eta 0.0023 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.4445 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0391 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.001 0.001
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.001 0.001
Toxoplasma gondii hypothetical protein 0.0059 0.009 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0073 0.0819
Echinococcus granulosus calcium release activated calcium channel 0.4445 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.001 0.001
Leishmania major hypothetical protein, conserved 0.003 0.0026 0.0209
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0093 0.0093
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.001 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0026 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.184 0.184
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.001 0.5
Schistosoma mansoni Protein orai-1 0.4445 1 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.001 0.001
Echinococcus granulosus dna polymerase kappa 0.0023 0.001 0.001
Echinococcus granulosus microtubule associated protein 2 0.0833 0.184 0.184
Loa Loa (eye worm) hypothetical protein 0.0041 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0041 0.005 0.005
Echinococcus multilocularis calcium release activated calcium channel 0.4445 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0073 0.0819
Loa Loa (eye worm) hypothetical protein 0.0023 0.001 0.001
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.0781 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0098 0.1148
Brugia malayi hypothetical protein 0.002 0.0001 0.0001
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.184 0.184
Loa Loa (eye worm) hypothetical protein 0.006 0.0093 0.0093
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0026 0.0209
Brugia malayi hypothetical protein 0.003 0.0026 0.0026
Brugia malayi olfactory channel protein osm-9 0.0228 0.0473 0.0473
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0026 0.0209
Echinococcus granulosus dna polymerase eta 0.0023 0.001 0.001
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.0781 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

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