Detailed information for compound 1376829

Basic information

Technical information
  • TDR Targets ID: 1376829
  • Name: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(2-oxo -2-pyrrolidin-1-ylethyl)-1,3,4-thiadiazol-2-y l]acetamide
  • MW: 412.466 | Formula: C19H20N6O3S
  • H donors: 1 H acceptors: 5 LogP: 0.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)Nc1nnc(s1)CC(=O)N1CCCC1
  • InChi: 1S/C19H20N6O3S/c1-12-13-6-2-3-7-14(13)18(28)25(23-12)11-15(26)20-19-22-21-16(29-19)10-17(27)24-8-4-5-9-24/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,22,26)
  • InChiKey: VMGDLLVFQSFQLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-methyl-1-oxo-phthalazin-2-yl)-N-[5-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3,4-thiadiazol-2-yl]acetamide
  • 2-(4-methyl-1-oxo-2-phthalazinyl)-N-[5-(2-oxo-2-1-pyrrolidinylethyl)-1,3,4-thiadiazol-2-yl]acetamide
  • 2-(1-keto-4-methyl-phthalazin-2-yl)-N-[5-(2-keto-2-pyrrolidin-1-yl-ethyl)-1,3,4-thiadiazol-2-yl]acetamide
  • 2-(4-methyl-1-oxo-phthalazin-2-yl)-N-[5-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1,3,4-thiadiazol-2-yl]ethanamide
  • MLS000889413
  • ASN 09858372
  • ZINC01351417
  • 2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-[5-(2-oxo-2-pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl]-acetamide
  • MLS000035118
  • SMR000000780

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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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 granulosus UDP N acetylglucosamine dolichyl phosphate 0.0033 0.0267 0.4754
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0033 0.0267 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0408 0.0145
Brugia malayi beta-lactamase family protein 0.0043 0.0408 0.7267
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0778 1 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0778 1 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0408 0.7267
Onchocerca volvulus 0.0033 0.0267 0.6542
Onchocerca volvulus 0.0043 0.0408 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0408 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0408 1
Brugia malayi beta-lactamase 0.0043 0.0408 0.7267
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0408 1
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0296 0.3702 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0408 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0408 0.7267
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0408 0.7267
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0408 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0562 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0408 0.7267
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Toxoplasma gondii ABC1 family protein 0.0043 0.0408 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0408 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0562 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0562 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0562 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0033 0.0267 0.4754
Loa Loa (eye worm) beta-lactamase 0.0043 0.0408 0.7267
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0033 0.0267 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0408 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0408 0.0145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0562 1
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0033 0.0267 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0778 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3468 0.319
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0296 0.3702 0.5
Onchocerca volvulus 0.0043 0.0408 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0562 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0033 0.0267 0.4754
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0408 0.7267
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0033 0.0267 0.4754
Trichomonas vaginalis esterase, putative 0.0043 0.0408 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0408 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0408 0.0145
Onchocerca volvulus 0.0043 0.0408 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0562 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0562 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0408 0.7267
Loa Loa (eye worm) hypothetical protein 0.0033 0.0267 0.4754
Mycobacterium ulcerans hypothetical protein 0.0043 0.0408 0.0145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0562 1
Leishmania major hypothetical protein, conserved 0.0043 0.0408 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0033 0.0267 0.4754
Loa Loa (eye worm) hypothetical protein 0.0043 0.0408 0.7267
Brugia malayi beta-lactamase family protein 0.0043 0.0408 0.7267
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0408 0.0145
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0408 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 14.7157 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) 44.6684 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

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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