Detailed information for compound 1333559

Basic information

Technical information
  • TDR Targets ID: 1333559
  • Name: (3-amino-4,6-dimethylthieno[5,4-b]pyridin-2-y l)-(3,4-dichlorophenyl)methanone
  • MW: 351.25 | Formula: C16H12Cl2N2OS
  • H donors: 1 H acceptors: 2 LogP: 5.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C16H12Cl2N2OS/c1-7-5-8(2)20-16-12(7)13(19)15(22-16)14(21)9-3-4-10(17)11(18)6-9/h3-6H,19H2,1-2H3
  • InChiKey: DIZUBQFTMLBFSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-amino-4,6-dimethyl-thieno[5,4-b]pyridin-2-yl)-(3,4-dichlorophenyl)methanone
  • (3-amino-4,6-dimethyl-2-thieno[5,4-b]pyridinyl)-(3,4-dichlorophenyl)methanone
  • ZINC04116085
  • Oprea1_043079
  • A2094/0087985
  • (3-Amino-4,6-dimethyl-thieno[2,3-b]pyridin-2-yl)-(3,4-dichloro-phenyl)-methanone
  • MLS000589528
  • SMR000212965
  • Oprea1_180470
  • AE-848/33852007

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.1803 0.1803
Leishmania major hypothetical protein, conserved 0.007 0.0239 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1803 0.1648
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.2056 0.5
Onchocerca volvulus 0.0226 0.3517 0.3517
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1803 0.1648
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.3517 0.3394
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3517 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0239 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3517 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.3517 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.4769 0.467
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0239 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4769 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3517 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.3517 0.5
Schistosoma mansoni lozenge 0.0067 0.0186 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.3517 0.5
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0239 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3517 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3517 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.3517 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.3517 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.3517 0.3517
Onchocerca volvulus 0.0535 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4769 0.5
Brugia malayi hypothetical protein 0.0286 0.4769 0.4769

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.5 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 14.2 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

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