Detailed information for compound 1354700

Basic information

Technical information
  • TDR Targets ID: 1354700
  • Name: 4-amino-N'-[1-[(4-fluorophenyl)methylamino]-1 -oxopropan-2-yl]-N'-[(4-methoxyphenyl)methyl] -1,2-thiazole-3,5-dicarboxamide
  • MW: 485.531 | Formula: C23H24FN5O4S
  • H donors: 3 H acceptors: 4 LogP: 2.66 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN(C(=O)c1snc(c1N)C(=O)N)C(C(=O)NCc1ccc(cc1)F)C
  • InChi: 1S/C23H24FN5O4S/c1-13(22(31)27-11-14-3-7-16(24)8-4-14)29(12-15-5-9-17(33-2)10-6-15)23(32)20-18(25)19(21(26)30)28-34-20/h3-10,13H,11-12,25H2,1-2H3,(H2,26,30)(H,27,31)
  • InChiKey: PHLDJEYRSMYLQE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl]-N'-[(4-methoxyphenyl)methyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-[(4-fluorobenzyl)amino]-2-keto-1-methyl-ethyl]-N'-(4-methoxybenzyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-[(4-fluorophenyl)methylamino]-1-oxo-propan-2-yl]-N'-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
  • ASN 04606099
  • Oprea1_324393

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1642 1
Brugia malayi RNA binding protein 0.0065 0.4 0.4
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0308 0.0308
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.2091 0.1959
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Echinococcus granulosus dna polymerase kappa 0.002 0.0928 0.0776
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.0928 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2772 0.2651
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0928 0.5654
Brugia malayi CXXC zinc finger family protein 0.0035 0.1928 0.1928
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0928 0.0928
Echinococcus multilocularis dna polymerase eta 0.002 0.0928 0.0776
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0928 0.5654
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1928 0.1928
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0928 0.0928
Onchocerca volvulus 0.0035 0.1928 0.5
Echinococcus multilocularis muscleblind protein 0.0154 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4 0.8774
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0928 0.5654
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.2091 0.4587
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.0928 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0299 0.0299
Entamoeba histolytica hypothetical protein 0.0037 0.2091 1
Entamoeba histolytica hypothetical protein 0.0037 0.2091 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.051 0.311
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1642 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0928 0.0776
Brugia malayi TAR-binding protein 0.0065 0.4 0.4
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1642 1
Trypanosoma brucei unspecified product 0.002 0.0928 0.5654
Schistosoma mansoni cpg binding protein 0.0037 0.2062 0.4524
Echinococcus granulosus muscleblind protein 0.0154 1 1
Schistosoma mansoni hypothetical protein 0.0014 0.0506 0.111
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0928 0.0776
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0506 0.0346
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4 0.8774
Echinococcus multilocularis dna polymerase kappa 0.002 0.0928 0.0776
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0506 0.0346
Entamoeba histolytica hypothetical protein 0.0037 0.2091 1
Trypanosoma brucei unspecified product 0.0014 0.051 0.311
Echinococcus multilocularis cpg binding protein 0.0037 0.2062 0.1929
Leishmania major DNA polymerase kappa, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0165 0.0362
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0928 0.0928
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4 0.8774
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0308 0.0145
Leishmania major DNA polymerase eta, putative 0.002 0.0928 0.5654
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0928 0.2036
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1642 1
Giardia lamblia DINP protein human, muc B family 0.002 0.0928 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Brugia malayi hypothetical protein 0.0037 0.2091 0.2091
Loa Loa (eye worm) RNA binding protein 0.0065 0.4 0.4
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.4027 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2772 0.6081
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.051 0.311
Loa Loa (eye worm) TAR-binding protein 0.0065 0.4 0.4
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2772 0.2651
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2772 0.2651
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2772 0.2651
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.1642 0.4076
Loa Loa (eye worm) hypothetical protein 0.003 0.1642 0.1642
Echinococcus granulosus dna polymerase eta 0.002 0.0928 0.0776
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0928 0.5654
Brugia malayi hypothetical protein 0.002 0.0912 0.0912
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4559 1
Leishmania major hypothetical protein, conserved 0.003 0.1642 1
Brugia malayi hypothetical protein 0.003 0.1642 0.1642
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4 0.8774
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.4 0.4
Echinococcus multilocularis tar DNA binding protein 0.0065 0.4 0.3899
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0928 0.5654
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2772 0.6081
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.051 0.311
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.2091 0.1959
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0928 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.4 0.4
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0928 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0928 0.5654
Schistosoma mansoni hypothetical protein 0.0037 0.2091 0.4587
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1642 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.0928 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0928 0.2036
Trypanosoma brucei unspecified product 0.0014 0.051 0.311
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0928 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2772 0.2772
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2772 0.6081
Echinococcus granulosus tar DNA binding protein 0.0065 0.4 0.3899
Schistosoma mansoni cpg binding protein 0.0037 0.2062 0.4524
Echinococcus granulosus cpg binding protein 0.0037 0.2062 0.1929
Schistosoma mansoni tar DNA-binding protein 0.0065 0.4 0.8774
Entamoeba histolytica hypothetical protein 0.0037 0.2091 1
Echinococcus multilocularis muscleblind protein 1 0.0154 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0308 0.0145
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2772 0.2772
Schistosoma mansoni cpg binding protein 0.0035 0.1928 0.423
Loa Loa (eye worm) hypothetical protein 0.002 0.0928 0.0928
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1642 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0928 0.2036
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0928 0.5654
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0928 0.5654

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 13.1154 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) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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