Detailed information for compound 1442661

Basic information

Technical information
  • TDR Targets ID: 1442661
  • Name: N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo -[1,3,4]thiadiazolo[4,5-a]pyrimidin-2-yl)pyrr olidine-2-carboxamide
  • MW: 403.886 | Formula: C18H18ClN5O2S
  • H donors: 1 H acceptors: 2 LogP: 3.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN1c1nn2c(s1)nc(cc2=O)C)Nc1cccc(c1C)Cl
  • InChi: 1S/C18H18ClN5O2S/c1-10-9-15(25)24-17(20-10)27-18(22-24)23-8-4-7-14(23)16(26)21-13-6-3-5-12(19)11(13)2/h3,5-6,9,14H,4,7-8H2,1-2H3,(H,21,26)
  • InChiKey: AUECTVJQOGLRNE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-chloro-2-methyl-phenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[4,5-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
  • N-(3-chloro-2-methylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[4,5-a]pyrimidin-2-yl)-2-pyrrolidinecarboxamide
  • N-(3-chloro-2-methyl-phenyl)-1-(5-keto-7-methyl-[1,3,4]thiadiazolo[4,5-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0945 0.1593
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0945 0.0945
Brugia malayi prolyl oligopeptidase family protein 0.0066 0.1331 0.1331
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0945 0.1593
Loa Loa (eye worm) hypothetical protein 0.0047 0.0666 0.0666
Schistosoma mansoni hypothetical protein 0.0168 0.4917 0.5295
Schistosoma mansoni hypothetical protein 0.0292 0.9287 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0066 0.1331 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0066 0.1331 0.1982
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0197 0.5933 1
Schistosoma mansoni hypothetical protein 0.0168 0.4917 0.5295
Loa Loa (eye worm) STAT protein 0.0312 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0945 0.1017
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0197 0.5933 1
Brugia malayi hypothetical protein 0.0051 0.0782 0.0782
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0197 0.5933 1
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0219 0.6714 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0197 0.5933 0.5933
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0191 0.5725 0.9651
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0066 0.1331 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0897 0.0897
Echinococcus granulosus geminin 0.0168 0.4917 0.8289
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0666 0.0717
Schistosoma mansoni myelin transcription factor 1 myt1 0.0054 0.0897 0.0965
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0945 0.0945
Onchocerca volvulus 0.0047 0.0666 0.1123
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0054 0.0897 0.0897
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0066 0.1331 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0666 0.1123
Loa Loa (eye worm) hypothetical protein 0.0051 0.0782 0.0782
Brugia malayi mbt repeat family protein 0.0047 0.0666 0.0666
Echinococcus granulosus histone acetyltransferase MYST2 0.0054 0.0897 0.1511
Echinococcus granulosus Dipeptidyl peptidase 9 0.0066 0.1331 0.2244
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0066 0.1331 0.1433
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0666 0.1123
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0191 0.5725 0.9651
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0666 0.0717
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0066 0.1331 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0666 0.1123
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0066 0.1331 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0066 0.1331 0.2244
Brugia malayi prolyl oligopeptidase family protein 0.0197 0.5933 0.5933
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0945 0.1017
Echinococcus multilocularis geminin 0.0168 0.4917 0.8289
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0666 0.0717
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0054 0.0897 0.1511
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0945 0.1017
Loa Loa (eye worm) MBCTL1 0.0054 0.0897 0.0897
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0666 0.1123
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0945 0.1593
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0197 0.5933 0.6388
Echinococcus multilocularis histone acetyltransferase MYST2 0.0054 0.0897 0.1511
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0054 0.0897 0.1511
Brugia malayi mbt repeat family protein 0.0047 0.0666 0.0666
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0666 0.0666
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0945 0.1593
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0666 0.1123

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2993 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.9285 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) 7.9433 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 (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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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