Detailed information for compound 1619011

Basic information

Technical information
  • TDR Targets ID: 1619011
  • Name: 3-(phenylmethyl)-8-oxa-1,2,3-triazaspiro[4.4] non-1-en-9-one
  • MW: 231.251 | Formula: C12H13N3O2
  • H donors: 0 H acceptors: 1 LogP: 2.21 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCCC21N=NN(C2)Cc1ccccc1
  • InChi: 1S/C12H13N3O2/c16-11-12(6-7-17-11)9-15(14-13-12)8-10-4-2-1-3-5-10/h1-5H,6-9H2
  • InChiKey: SXZUDTSBHCCXQT-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(benzyl)-8-oxa-1,2,3-triazaspiro[4.4]non-1-en-9-one
  • NCI60_033405
  • 3-Benzyl-7-oxa-1,2,3-triazaspiro[4.4]non-1-en-6-one
  • AIDS-151743
  • AIDS151743
  • NSC693222

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0111 0.0181 0.0243
Mycobacterium ulcerans Type I modular polyketide synthase 0.0328 0.4334 0.5807
Mycobacterium ulcerans thioesterase TesA 0.0276 0.3327 0.4458
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0104 0.0042 0.0056
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0349 0.4727 0.6333
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0309 0.3967 0.5315
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0328 0.4334 0.5807
Mycobacterium ulcerans thioesterase 0.0276 0.3327 0.4458
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0264 0.3098 0.415
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0328 0.4334 0.5807
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0349 0.4727 0.6333
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0268 0.3181 0.4262
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0349 0.4727 0.6313
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0216 0.2191 0.2935
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0216 0.2191 0.2895
Toxoplasma gondii type I fatty acid synthase, putative 0.0349 0.4727 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0309 0.3967 0.3913
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0321 0.4188 0.5612
Loa Loa (eye worm) fatty acid synthase 0.0326 0.4298 0.4345
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0238 0.26 0.3484
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0349 0.4727 0.6333
Mycobacterium leprae Probable polyketide synthase Pks1 0.0349 0.4727 0.6313
Mycobacterium ulcerans polyketide synthase Pks9 0.0216 0.2191 0.2935
Mycobacterium ulcerans polyketide synthase 0.0349 0.4727 0.6333
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0492 0.7464 1
Onchocerca volvulus 0.0576 0.9068 0.9285
Loa Loa (eye worm) hypothetical protein 0.0553 0.8636 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0104 0.0042 0.0056
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0328 0.4334 0.5807
Loa Loa (eye worm) hypothetical protein 0.0183 0.1551 0.0765
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0134 0.0613 0.0822
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0215 0.2159 0.261
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0328 0.4334 0.5807
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0349 0.4727 0.6333
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0349 0.4727 0.6333
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0328 0.4334 0.5783
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0349 0.4727 0.6313
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0321 0.4188 0.5612
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0276 0.3327 0.4427
Mycobacterium ulcerans polyketide synthase 0.0328 0.4334 0.5807
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0188 0.1652 0.2213
Mycobacterium ulcerans polyketide synthase Pks13 0.0492 0.7464 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0328 0.4334 0.5807
Mycobacterium tuberculosis Probable thioesterase TesA 0.0276 0.3327 0.4458
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0328 0.4334 0.5783
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0492 0.7464 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0328 0.4334 0.5807
Onchocerca volvulus Fatty acid synthase homolog 0.0596 0.9461 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0264 0.3098 0.415
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0328 0.4334 0.4334
Toxoplasma gondii type I fatty acid synthase, putative 0.0235 0.2559 0.376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0264 0.3098 0.4117
Mycobacterium leprae Polyketide synthase Pks13 0.0492 0.7464 1
Brugia malayi AMP-binding enzyme family protein 0.0309 0.3967 0.3967

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.919 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.524 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.057 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (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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