Detailed information for compound 1637359

Basic information

Technical information
  • TDR Targets ID: 1637359
  • Name: MLS001047201
  • MW: 378.448 | Formula: C20H18N4O2S
  • H donors: 1 H acceptors: 3 LogP: 3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CSc1ccccn1)/C=N/NC(=O)c1cccnc1
  • InChi: 1S/C20H18N4O2S/c1-26-18-8-7-15(11-17(18)14-27-19-6-2-3-10-22-19)12-23-24-20(25)16-5-4-9-21-13-16/h2-13H,14H2,1H3,(H,24,25)/b23-12+
  • InChiKey: LIYPNHMDOXCNRW-FSJBWODESA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]pyridine-3-carboxamide
  • N-[[4-methoxy-3-(2-pyridylsulfanylmethyl)phenyl]methyleneamino]pyridine-3-carboxamide
  • N-[[4-methoxy-3-[(2-pyridylthio)methyl]phenyl]methyleneamino]-3-pyridinecarboxamide
  • N-[[4-methoxy-3-[(2-pyridylthio)methyl]benzylidene]amino]nicotinamide
  • Nicotinic acid [1-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-meth-(E)-ylidene]-hydrazide
  • SMR000427524
  • STOCK4S-44790

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Na/Ca eXchangers family member 0.027 0.0197 0.0197
Loa Loa (eye worm) hypothetical protein 0.4285 0.3966 0.3966
Trypanosoma brucei polo-like protein kinase 0.0114 0.0051 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0136 0.0085
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0051 0.0128
Plasmodium falciparum cation/H+ antiporter 0.027 0.0197 0.5
Giardia lamblia Kinase, PLK 0.0114 0.0051 0.5
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.027 0.0197 0.5
Loa Loa (eye worm) hypothetical protein 0.027 0.0197 0.0197
Brugia malayi hypothetical protein 0.0365 0.0286 0.0721
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0051 0.5
Onchocerca volvulus 0.0365 0.0286 1
Echinococcus multilocularis geminin 0.0205 0.0136 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.027 0.0197 0.0881
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.027 0.0197 0.0148
Loa Loa (eye worm) solute carrier family 8 1.0712 1 1
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.027 0.0197 0.5
Plasmodium vivax cation/H+ antiporter, putative 0.027 0.0197 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0136 0.0085
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.027 0.0197 0.0148
Loa Loa (eye worm) hypothetical protein 0.027 0.0197 0.0197
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.027 0.0197 0.0498
Loa Loa (eye worm) hypothetical protein 0.027 0.0197 0.0197
Echinococcus granulosus sodium:potassium:calcium exchanger 0.027 0.0197 0.0148
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.027 0.0197 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.027 0.0197 0.0148
Trichomonas vaginalis conserved hypothetical protein 0.027 0.0197 0.0881
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0051 0.0051
Echinococcus granulosus geminin 0.0205 0.0136 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.027 0.0197 0.0881
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.0863 0.0816
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.027 0.0197 0.6231
Brugia malayi Sodium/calcium exchanger protein 0.4285 0.3966 1
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.027 0.0197 0.0498
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0051 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1889 0.1717 1
Schistosoma mansoni na/ca exchanger 0.027 0.0197 0.0148
Toxoplasma gondii manganese resistance 1 protein, putative 0.027 0.0197 0.5
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.027 0.0197 0.0148
Loa Loa (eye worm) hypothetical protein 0.0365 0.0286 0.0286
Treponema pallidum hypothetical protein 0.027 0.0197 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1889 0.1717 1
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.027 0.0197 0.0148
Schistosoma mansoni sodium/calcium exchanger 1.0712 1 1
Schistosoma mansoni hypothetical protein 0.027 0.0197 0.0148
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0051 0.5
Echinococcus multilocularis sodium calcium exchanger 1.0712 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1441 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.5911 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5104 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.8976 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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