Detailed information for compound 1498631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 266.295 | Formula: C16H14N2O2
  • H donors: 0 H acceptors: 2 LogP: 2.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2cc(ncc2cc1OC)c1cccnc1
  • InChi: 1S/C16H14N2O2/c1-19-15-7-12-6-14(11-4-3-5-17-9-11)18-10-13(12)8-16(15)20-2/h3-10H,1-2H3
  • InChiKey: LTWSAVYIIWWVRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
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
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus granulosus guanine nucleotide binding protein Gs 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
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
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
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
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0096 0.2202
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0781 0.0781
Brugia malayi beta-lactamase family protein 0.0042 0.0437 0.5
Onchocerca volvulus 0.0042 0.0437 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0781 0.0781
Mycobacterium ulcerans beta-lactamase 0.0042 0.0437 0.1036
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.4221 0.6432
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0437 0.0666
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0437 1
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0437 0.0666
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0781 0.8933
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0096 1
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0096 0.2202
Schistosoma mansoni hypothetical protein 0.0399 1 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0437 0.0666
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0437 0.5
Brugia malayi beta-lactamase family protein 0.0042 0.0437 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0437 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0437 0.0666
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0781 0.0781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0781 0.0781
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0437 0.0666
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0437 0.0437
Brugia malayi beta-lactamase 0.0042 0.0437 0.5
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.4221 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Loa Loa (eye worm) hypothetical protein 0.0059 0.0874 1
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0437 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0437 0.0437
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0874 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.4221 0.6432
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0781 0.0781
Mycobacterium tuberculosis Conserved protein 0.0042 0.0437 0.0666
Onchocerca volvulus 0.0042 0.0437 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0874 1
Mycobacterium ulcerans hypothetical protein 0.0184 0.4221 1
Mycobacterium tuberculosis Conserved protein 0.0042 0.0437 0.0666
Mycobacterium leprae Probable lipase LipE 0.0042 0.0437 0.1036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0781 0.0781
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.4221 1
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0437 0.0666
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0437 0.0437
Mycobacterium ulcerans lipase LipD 0.0042 0.0437 0.1036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0781 0.0781
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0437 0.4381
Schistosoma mansoni hypothetical protein 0.004 0.0376 0.0376
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0437 0.1036
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0271 0.6563 1
Leishmania major hypothetical protein, conserved 0.0042 0.0437 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.4221 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0437 1
Schistosoma mansoni hypothetical protein 0.0399 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0437 0.4381
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0874 1
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0437 0.1036
Loa Loa (eye worm) hypothetical protein 0.004 0.0376 0.36
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0437 0.0666
Loa Loa (eye worm) beta-lactamase 0.0042 0.0437 0.4381
Toxoplasma gondii ABC1 family protein 0.0042 0.0437 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0781 0.8802
Mycobacterium ulcerans hypothetical protein 0.0042 0.0437 0.1036
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0437 0.0666
Brugia malayi hypothetical protein 0.003 0.0096 0.1101
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0376 0.4304
Echinococcus multilocularis geminin 0.0399 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0437 0.0437
Onchocerca volvulus 0.0042 0.0437 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0437 0.1036
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0096 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 11.2 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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