Detailed information for compound 1890774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 258.316 | Formula: C15H18N2O2
  • H donors: 1 H acceptors: 3 LogP: 1.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1=C(/C=N/Cc2cccnc2)C(=O)CC(C1)(C)C
  • InChi: 1S/C15H18N2O2/c1-15(2)6-13(18)12(14(19)7-15)10-17-9-11-4-3-5-16-8-11/h3-5,8,10,18H,6-7,9H2,1-2H3/b17-10+
  • InChiKey: JGRFVVNARRVKPP-LICLKQGHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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) GTP-binding regulatory protein Gs alpha-S chain 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
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1321 0.327 0.3226
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.047 0.0602 0.0927
Trypanosoma brucei acetyl-CoA carboxylase 0.3467 1 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.047 0.0602 0.1676
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1321 0.327 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3345 0.9619 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.22 0.17
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1321 0.327 0.3226
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.047 0.0602 0.0541
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.047 0.0602 0.0927
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1321 0.327 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1321 0.327 0.3226
Leishmania major carboxylase, putative 0.1321 0.327 0.3226
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.047 0.0602 0.1841
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0591 0.0983 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.047 0.0602 0.1676
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.047 0.0602 0.1676
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.047 0.0602 0.0541
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2509 0.6996 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.047 0.0602 0.0541
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1321 0.327 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.047 0.0602 0.1676
Chlamydia trachomatis biotin carboxylase 0.1199 0.2889 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.047 0.0602 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3467 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.047 0.0602 0.1676
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3467 1 1
Schistosoma mansoni pyruvate carboxylase 0.1321 0.327 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase 0.2146 0.5859 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1321 0.327 0.5531
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1321 0.327 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1321 0.327 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1321 0.327 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3467 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0591 0.0983 0.5
Trypanosoma brucei unspecified product 0.0868 0.1851 0.1798
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.047 0.0602 0.1841
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.047 0.0602 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.3345 0.9619 1
Mycobacterium ulcerans pyruvate carboxylase 0.1321 0.327 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.047 0.0602 0.0927
Toxoplasma gondii pyruvate carboxylase 0.1321 0.327 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1321 0.327 1
Mycobacterium ulcerans glutaminase 0.033 0.0164 0.031
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2509 0.6996 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1321 0.327 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1321 0.327 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1321 0.327 0.3226
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.047 0.0602 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1321 0.327 0.2839
Leishmania major propionyl-coa carboxylase beta chain, putative 0.047 0.0602 0.0541
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1321 0.327 0.5531
Trichomonas vaginalis glutaminase, putative 0.033 0.0164 0.5
Schistosoma mansoni glutaminase 0.033 0.0164 0.01
Schistosoma mansoni acetyl-CoA carboxylase 0.3467 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.3467 1 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 Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 5.6234 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) 10.3225 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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