Detailed information for compound 1279935

Basic information

Technical information
  • TDR Targets ID: 1279935
  • Name: diethyl 4-(2-aminophenyl)sulfanylpyridine-2,6 -dicarboxylate
  • MW: 346.401 | Formula: C17H18N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(cc(n1)C(=O)OCC)Sc1ccccc1N
  • InChi: 1S/C17H18N2O4S/c1-3-22-16(20)13-9-11(10-14(19-13)17(21)23-4-2)24-15-8-6-5-7-12(15)18/h5-10H,3-4,18H2,1-2H3
  • InChiKey: QPCLPDIJSADMHR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(2-aminophenyl)thio]pyridine-2,6-dicarboxylic acid diethyl ester
  • MLS000851451
  • SMR000457894
  • diethyl 4-[(2-aminophenyl)thio]pyridine-2,6-dicarboxylate
  • IDI1_018975
  • Oprea1_307568
  • SR-01000633007-1
  • ZINC00127748
  • Maybridge3_007588

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0049 0.0029 0.1211
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.0042 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0042 0.2225
Brugia malayi Pre-SET motif family protein 0.0036 0.0016 0.027
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.0042 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.0037 0.1959
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0026 0.1087
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.0042 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0066 0.2786
Brugia malayi Bromodomain containing protein 0.0091 0.0071 0.2734
Schistosoma mansoni zinc finger protein 0.0024 0.0003 0.0166
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0042 0.2225
Mycobacterium ulcerans AcrR family transcriptional regulator 0.9877 1 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0007 0.036
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0042 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0042 0.2225
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.9877 1 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0016 0.5
Echinococcus granulosus geminin 0.0205 0.0187 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0007 0.036
Schistosoma mansoni hypothetical protein 0.0205 0.0187 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0037 0.1959
Mycobacterium ulcerans transcriptional regulator 0.9877 1 0.5
Onchocerca volvulus 0.0286 0.0269 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.0042 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0016 0.084
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0016 0.084
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.0037 0.1959
Mycobacterium ulcerans TetR family transcriptional regulator 0.9877 1 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.0269 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0052 0.2798
Brugia malayi Bromodomain containing protein 0.0046 0.0026 0.0731
Brugia malayi Pre-SET motif family protein 0.0251 0.0234 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0031 0.1312
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.0042 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.0042 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.0037 0.1959
Loa Loa (eye worm) hypothetical protein 0.0057 0.0037 0.1535
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0042 0.2225
Echinococcus multilocularis zinc finger protein 0.0024 0.0003 0.0166
Trypanosoma brucei protein kinase, putative 0.0062 0.0042 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0007 0.036
Echinococcus granulosus zinc finger protein 0.0024 0.0003 0.0166
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0023 0.1239
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0052 0.2798
Schistosoma mansoni hypothetical protein 0.0205 0.0187 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.0042 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0004 0.0235
Brugia malayi MAP kinase sur-1 0.0062 0.0042 0.1422
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0014 0.0768
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0042 0.2225
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0004 0.0156
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0023 0.1239
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0016 0.084
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.0042 0.5
Echinococcus multilocularis geminin 0.0205 0.0187 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.0042 0.1748
Schistosoma mansoni bromodomain containing protein 0.0076 0.0057 0.3033

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 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) 0.1472 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) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 5.1735 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 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
Homo sapiens ChEMBL23
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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