Detailed information for compound 1709297

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.605 | Formula: C26H29N5O3S
  • H donors: 2 H acceptors: 5 LogP: 2.34 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1[C@H](C(=O)Nc2nccs2)N([C@H]2[C@@H]1Cn1c2ccc(c1=O)c1cccnc1)CC1CCCC1
  • InChi: 1S/C26H29N5O3S/c32-15-20-19-14-30-21(8-7-18(25(30)34)17-6-3-9-27-12-17)22(19)31(13-16-4-1-2-5-16)23(20)24(33)29-26-28-10-11-35-26/h3,6-12,16,19-20,22-23,32H,1-2,4-5,13-15H2,(H,28,29,33)/t19-,20-,22+,23-/m1/s1
  • InChiKey: ICHDXRBJKMCDHS-YXPKMTABSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 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 Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
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
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 1 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0953 0.0953
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.639 1
Echinococcus granulosus voltage gated potassium channel 0.001 0.0119 0.1145
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0689 0.6634
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.4754 0.713
Treponema pallidum fructose-bisphosphate aldolase 0.0283 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.1038 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.639 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.001 0.0119 0.1145
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0689 0.6634
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.1038 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.4754 0.713
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0689 0.5952
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.1038 1
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0119 0.1028
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0689 0.6634
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.639 1
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0689 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Mycobacterium ulcerans hypothetical protein 0.0184 0.639 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0033 0.0953 0.0953
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0867 0.8354
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.1038 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.639 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0689 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.1157 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.1157 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0689 0.5
Schistosoma mansoni voltage-gated potassium channel 0.001 0.0119 0.1028
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.001 0.0119 0.1145
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.4754 0.713
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0689 0.6634
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0689 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.001 0.0119 0.1145
Echinococcus multilocularis voltage gated potassium channel 0.001 0.0119 0.1145
Loa Loa (eye worm) hypothetical protein 0.001 0.0119 0.1145
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0689 0.6634
Echinococcus granulosus Aminotransferase class III 0.0026 0.0689 0.6634
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.639 0.639
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0689 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 8.95 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

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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