Detailed information for compound 1456019

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.396 | Formula: C18H14N4S
  • H donors: 1 H acceptors: 3 LogP: 3.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)c1ccc2c(c1)c(ncn2)NCc1cccs1
  • InChi: 1S/C18H14N4S/c1-3-14(10-19-7-1)13-5-6-17-16(9-13)18(22-12-21-17)20-11-15-4-2-8-23-15/h1-10,12H,11H2,(H,20,21,22)
  • InChiKey: ZFSIQBAAQQIRLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A Starlite/ChEMBL References
Homo sapiens CDC-like kinase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania donovani serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum Serine/threonine-protein kinase minibrain, putative Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127901 All targets in OG5_127901
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum expressed protein Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi CMGC/DYRK protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127901 All targets in OG5_127901
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense serine/threonine-protein kinase, putative Get druggable targets OG5_127901 All targets in OG5_127901
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
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
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Schistosoma mansoni immunophilin 0.0512 0.8429 0.8429
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0594 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0082 0.0156 0.5
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0082 0.0156 0.0156
Entamoeba histolytica protein kinase domain containing protein 0.0108 0.0668 0.0521
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0082 0.0156 0.0156
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0594 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0082 0.0156 0.0156
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0594 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0594 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0082 0.0156 0.0156
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0108 0.0668 0.0668
Schistosoma mansoni immunophilin 0.0594 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0594 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0647 0.0647
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0082 0.0156 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0108 0.0668 0.0668
Loa Loa (eye worm) hypothetical protein 0.0082 0.0156 0.0156
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0082 0.0156 0.0156
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0512 0.8429 0.8429
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0082 0.0156 0.0156
Echinococcus granulosus dual specificity 0.0108 0.0668 0.0668
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0594 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0668 0.0668
Trichomonas vaginalis fk506 binding protein, putative 0.0082 0.0156 0.0156
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0082 0.0156 0.0156
Schistosoma mansoni immunophilin 0.0594 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0594 1 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0082 0.0156 0.0156
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0082 0.0156 0.0156
Schistosoma mansoni fk506 binding protein 0.0082 0.0156 0.0156
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0594 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0082 0.0156 0.0156
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0082 0.0156 0.0156
Loa Loa (eye worm) hypothetical protein 0.0107 0.0647 0.0647
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0668 0.0668
Giardia lamblia Hypothetical protein 0.0082 0.0156 0.0156
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0594 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0512 0.8429 0.8429
Loa Loa (eye worm) FKBP5 protein 0.0594 1 1
Entamoeba histolytica hypothetical protein 0.0108 0.0668 0.0521
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.0156 0.0156
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Echinococcus multilocularis 0.0082 0.0156 0.0156
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0082 0.0156 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0594 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0082 0.0156 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0082 0.0156 0.5
Echinococcus multilocularis fk506 binding protein 0.0594 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0594 1 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0082 0.0156 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0594 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0082 0.0156 0.0156
Entamoeba histolytica protein kinase, putative 0.0108 0.0668 0.0521
Brugia malayi Protein kinase domain containing protein 0.0108 0.0668 0.0668
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.0156 0.0156
Echinococcus granulosus FK506 binding protein 2 0.0082 0.0156 0.0156
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0594 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0594 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0082 0.0156 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0082 0.0156 1
Entamoeba histolytica protein kinase, putative 0.0108 0.0668 0.0521
Echinococcus multilocularis dual specificity 0.0108 0.0668 0.0668
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0594 1 1
Loa Loa (eye worm) hypothetical protein 0.0512 0.8429 0.8429
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0594 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0594 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0594 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0108 0.0668 0.0668
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0082 0.0156 0.0156
Onchocerca volvulus 0.0082 0.0156 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0082 0.0156 0.0156
Onchocerca volvulus 0.0082 0.0156 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0594 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0082 0.0156 0.0156
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0594 1 1
Leishmania major fk506-binding protein 1-like protein 0.0594 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0594 1 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0082 0.0156 0.5
Trichomonas vaginalis immunophilin, putative 0.0594 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0108 0.0668 0.0668
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0082 0.0156 0.0156
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0594 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0082 0.0156 0.0156
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0082 0.0156 0.0156
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0594 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0594 1 1
Schistosoma mansoni hypothetical protein 0.0082 0.0156 0.0156

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3981 nM Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay ChEMBL. 21450467
IC50 (binding) > 10000 nM Inhibition of Dyrk1A kinase using ATP as substrate by 33P radiolabeled kinase assay ChEMBL. 21450467
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1795, 1379, 1770 ] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1379, AID1770, AID1983, AID1997, AID2710, AID488872, AID488883, AID488887, AID493206, AID504421, AID504424, AID504427, AID504428, AID504429, AID504430] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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 (functional) 23.1882 uM PUBCHEM_BIOASSAY: Assay for Inhibitors of Dual-Specificity Tyrosine-(Y)-Phosphorylation Regulated Kinase 1A (Kinase-Glo assay): round 2 SAR. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1770, AID1970, AID2705, AID488872] ChEMBL. No reference
Potency (functional) 29.081 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) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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

1 literature reference was collected for this gene.

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