Detailed information for compound 1378401

Basic information

Technical information
  • TDR Targets ID: 1378401
  • Name: 1-(3-chloro-4-methylphenyl)-N-[5-(methoxymeth yl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3 -carboxamide
  • MW: 380.849 | Formula: C16H17ClN4O3S
  • H donors: 1 H acceptors: 4 LogP: 1.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1nnc(s1)NC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)C
  • InChi: 1S/C16H17ClN4O3S/c1-9-3-4-11(6-12(9)17)21-7-10(5-14(21)22)15(23)18-16-20-19-13(25-16)8-24-2/h3-4,6,10H,5,7-8H2,1-2H3,(H,18,20,23)
  • InChiKey: CAAHBLRWGAXZKE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3-chloro-4-methyl-phenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-pyrrolidine-3-carboxamide
  • 1-(3-chloro-4-methylphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-3-pyrrolidinecarboxamide
  • 1-(3-chloro-4-methyl-phenyl)-5-keto-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
  • ASN 13779631
  • STK237688

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus 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
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
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0166 0.3044 0.3044
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0284 0.0121
Loa Loa (eye worm) hypothetical protein 0.0061 0.0583 0.0583
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0401 0.0401
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0216 0.066
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0464 1 1
Onchocerca volvulus 0.0148 0.2607 0.4468
Onchocerca volvulus 0.0286 0.5836 1
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0045 0.0216 0.3109
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5836 1
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0216 0.066
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5025 0.5025
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0401 0.0329
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0101 0.1521 0.1521
Trichomonas vaginalis CMGC family protein kinase 0.0066 0.0696 0.0853
Loa Loa (eye worm) hypothetical protein 0.0086 0.1173 0.1173
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.0284 0.0223
Plasmodium vivax protein kinase Crk2 0.0048 0.0284 0.4089
Onchocerca volvulus 0.0153 0.272 0.4661
Trypanosoma brucei cdc2-related kinase 3 0.0048 0.0284 0.1423
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0045 0.0216 0.0216
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0401 0.1224
Echinococcus granulosus dual specificity protein kinase clk2 0.0066 0.0696 0.2123
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0066 0.0696 1
Echinococcus multilocularis cyclin dependent kinase 0.0048 0.0284 0.0868
Loa Loa (eye worm) AGC/PKA protein kinase 0.0045 0.0216 0.0216
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0401 0.1224
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0216 0.066
Echinococcus granulosus cyclin dependent kinase 1 0.0048 0.0284 0.0868
Schistosoma mansoni serine/threonine protein kinase 0.0166 0.3044 0.929
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0401 0.1224
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.0284 0.1423
Echinococcus multilocularis dual specificity protein kinase clk2 0.0066 0.0696 0.2123
Plasmodium falciparum glycogen synthase kinase 3 0.0053 0.0401 0.3852
Trichomonas vaginalis AGC family protein kinase 0.0101 0.1521 0.2322
Brugia malayi probable protein kinase 0.0091 0.1285 0.1285
Trichomonas vaginalis AGC family protein kinase 0.0101 0.1521 0.2322
Brugia malayi Protein kinase domain containing protein 0.0062 0.0612 0.0612
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.0284 0.0284
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.0101 0.1521 0.4643
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.0101 0.1521 0.1521
Plasmodium falciparum protein kinase 5 0.0048 0.0284 0.1423
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0401 0.3852
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0284 0.0121
Echinococcus granulosus cyclin dependent kinase 5 0.0048 0.0284 0.0868
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0612 0.0705
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.0284 0.0223
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.0284 0.0284
Echinococcus multilocularis 0.0061 0.0583 0.1779
Echinococcus granulosus protein kinase 0.0066 0.069 0.2105
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0401 0.0603
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0612 0.0705
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0401 0.0603
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.0696 0.2123
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0066 0.0696 1
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0086 0.1173 0.3579
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0053 0.0401 0.3852
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0284 0.0121
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0066 0.0696 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0166 0.3044 0.3044
Echinococcus granulosus protein kinase shaggy 0.0053 0.0401 0.1224
Leishmania major protein kinase, putative 0.0066 0.0696 1
Brugia malayi phosphoinositide-dependent protein kinase I 0.0101 0.1521 0.1521
Brugia malayi Protein kinase domain containing protein 0.0166 0.3044 0.3044
Brugia malayi intracellular kinase 0.0053 0.0401 0.0401
Trichomonas vaginalis AGC family protein kinase 0.0101 0.1521 0.2322
Onchocerca volvulus 0.0062 0.0612 0.1049
Echinococcus multilocularis cyclin dependent kinase 5 0.0048 0.0284 0.0868
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0612 0.1868
Leishmania major protein kinase, putative 0.0066 0.0696 1
Schistosoma mansoni serine/threonine protein kinase 0.0066 0.0696 0.2123
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.0284 0.1423
Giardia lamblia Kinase, CMGC CDK 0.0048 0.0284 0.1423
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Echinococcus granulosus cyclin dependent kinase 0.0048 0.0284 0.0868
Giardia lamblia Kinase, CDC7 0.0062 0.0612 0.8259
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0045 0.0216 0.3109
Schistosoma mansoni serine/threonine protein kinase 0.0153 0.272 0.8301
Entamoeba histolytica protein kinase, putative 0.0101 0.1521 0.4264
Toxoplasma gondii AGC kinase 0.0045 0.0216 0.3109
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0066 0.0696 1
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0176 0.3276 1
Brugia malayi Pre-SET motif family protein 0.0251 0.5025 0.5025
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0048 0.0284 0.4089
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0176 0.3276 1
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0066 0.0696 0.0696
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0176 0.3276 0.3276
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0048 0.0284 0.1423
Loa Loa (eye worm) hypothetical protein 0.0045 0.0216 0.0216
Trypanosoma brucei cdc2-related kinase 1 0.0048 0.0284 0.1423
Echinococcus granulosus CDC7 cell division cycle 7 0.0062 0.0612 0.1868
Brugia malayi Protein kinase domain containing protein 0.0048 0.0284 0.0284
Onchocerca volvulus 0.0062 0.0612 0.1049
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0166 0.3044 0.3044
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Schistosoma mansoni protein kinase 0.0066 0.069 0.2105
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0401 0.0329
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0612 0.0705
Plasmodium vivax serine/threonine kinase-1, putative 0.0066 0.0696 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0066 0.0696 1
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.1521 0.4643
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Trypanosoma brucei protein kinase, putative 0.0053 0.0401 0.3852
Brugia malayi Protein kinase domain containing protein 0.0066 0.0696 0.0696
Schistosoma mansoni serine/threonine protein kinase 0.0176 0.3276 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0048 0.0284 0.1423
Onchocerca volvulus 0.0053 0.0401 0.0687
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.004 0.0104 0.0316
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0066 0.0696 1
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.0284 0.0868
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0166 0.3044 0.5216
Plasmodium vivax glycogen synthase kinase 3, putative 0.0053 0.0401 0.5764
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0401 0.1224
Echinococcus multilocularis rho associated protein kinase 0.0153 0.272 0.8301
Echinococcus multilocularis CDC7 cell division cycle 7 0.0062 0.0612 0.1868
Brugia malayi cell division control protein 2 homolog 0.0048 0.0284 0.0284
Toxoplasma gondii AGC kinase 0.0045 0.0216 0.3109
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.0284 0.0868
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0045 0.0216 0.066
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0166 0.3044 0.929
Trypanosoma cruzi cdc2-related kinase 3 0.0048 0.0284 0.1423
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0401 0.3852
Echinococcus granulosus hypothetical protein 0.0061 0.0583 0.1779
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0048 0.0284 0.0868
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0053 0.0401 0.5764
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0176 0.3276 0.3276
Giardia lamblia Kinase, CMGC CDK 0.0048 0.0284 0.1423
Trypanosoma cruzi cdc2-related kinase 1 0.0048 0.0284 0.1423
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.0101 0.1521 0.4643
Giardia lamblia Kinase, CMGC CLK 0.0066 0.0696 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.0284 0.0868
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0066 0.0696 1
Echinococcus granulosus rho-associated protein kinase 1 0.0153 0.272 0.8301
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0166 0.3044 0.929
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.0284 0.0868
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0066 0.0696 1
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.004 0.0104 0.0316
Brugia malayi Protein kinase domain containing protein 0.0101 0.1521 0.1521
Schistosoma mansoni protein kinase 0.0091 0.1285 0.3923
Loa Loa (eye worm) AGC/PKA protein kinase 0.0045 0.0216 0.0216
Entamoeba histolytica protein kinase domain containing protein 0.0176 0.3276 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0172
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0401 0.0401
Entamoeba histolytica protein kinase, putative 0.0053 0.0401 0.0603
Echinococcus multilocularis 0.0066 0.069 0.2105
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0066 0.069 0.069
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0053 0.0401 0.3852
Loa Loa (eye worm) CDC7 protein kinase 0.0062 0.0612 0.0612
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0048 0.0284 0.0284

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 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) 1.4716 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) 15.8489 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) 20.5962 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) 29.9349 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

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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