Detailed information for compound 1646608

Basic information

Technical information
  • TDR Targets ID: 1646608
  • Name: 5-phenyl-4-[(3,4,5-trimethoxyphenyl)methylide neamino]-2H-1,2,4-triazol-3-one
  • MW: 354.36 | Formula: C18H18N4O4
  • H donors: 1 H acceptors: 1 LogP: 2.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=N/n2c(=O)[nH]nc2c2ccccc2)cc(c1OC)OC
  • InChi: 1S/C18H18N4O4/c1-24-14-9-12(10-15(25-2)16(14)26-3)11-19-22-17(20-21-18(22)23)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,21,23)/b19-11+
  • InChiKey: NKDCDUBMDHRUOO-YBFXNURJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-phenyl-4-[(3,4,5-trimethoxyphenyl)methyleneamino]-2H-1,2,4-triazol-3-one
  • 5-phenyl-4-[(3,4,5-trimethoxybenzylidene)amino]-2H-1,2,4-triazol-3-one
  • NCI60_036673
  • NSC702400

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 ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0679 0.3116 0.4171
Mycobacterium ulcerans polyketide synthase Pks13 0.1264 0.747 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0558 0.2212 0.2921
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.069 0.3199 0.4283
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0706 0.3319 0.4411
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0897 0.4741 0.6326
Echinococcus multilocularis microtubule associated protein 2 0.0796 0.3987 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0792 0.3956 0.5295
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.055 0.2154 0.259
Mycobacterium ulcerans thioesterase TesA 0.0706 0.3319 0.4442
Onchocerca volvulus Fatty acid synthase homolog 0.1528 0.9436 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0845 0.4349 0.5822
Mycobacterium ulcerans Type I modular polyketide synthase 0.0845 0.4349 0.5822
Mycobacterium ulcerans thioesterase 0.0706 0.3319 0.4442
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0792 0.3956 0.39
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0343 0.0612 0.0819
Mycobacterium ulcerans polyketide synthase Pks9 0.0558 0.2212 0.2961
Toxoplasma gondii type I fatty acid synthase, putative 0.0603 0.2552 0.3731
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0897 0.4741 0.6347
Loa Loa (eye worm) fatty acid synthase 0.0836 0.4286 0.433
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0845 0.4349 0.5798
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0821 0.4177 0.5592
Mycobacterium leprae Probable polyketide synthase Pks1 0.0897 0.4741 0.6326
Mycobacterium ulcerans fatty acid synthase Fas 0.0266 0.0042 0.0056
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0845 0.4349 0.5822
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0845 0.4349 0.5822
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0821 0.4177 0.5592
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0609 0.2593 0.3471
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1264 0.747 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1264 0.747 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0897 0.4741 0.6347
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0288 0.0208 0.0278
Echinococcus granulosus microtubule associated protein 2 0.0796 0.3987 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0897 0.4741 0.6347
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0845 0.4349 0.5822
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0845 0.4349 0.5822
Brugia malayi AMP-binding enzyme family protein 0.0792 0.3956 0.3956
Mycobacterium ulcerans polyketide synthase 0.0845 0.4349 0.5822
Onchocerca volvulus 0.1475 0.9044 0.9285
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0897 0.4741 0.6326
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0266 0.0042 0.0056
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0482 0.1647 0.2205
Toxoplasma gondii type I fatty acid synthase, putative 0.0897 0.4741 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0679 0.3116 0.4171
Mycobacterium tuberculosis Probable thioesterase TesA 0.0706 0.3319 0.4442
Schistosoma mansoni microtubule-associated protein tau 0.0796 0.3987 0.5
Mycobacterium ulcerans polyketide synthase 0.0897 0.4741 0.6347
Mycobacterium ulcerans Type I modular polyketide synthase 0.0845 0.4349 0.5822
Mycobacterium leprae Polyketide synthase Pks13 0.1264 0.747 1
Loa Loa (eye worm) hypothetical protein 0.1421 0.864 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0845 0.4349 0.4349
Loa Loa (eye worm) hypothetical protein 0.0472 0.1574 0.0798
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0679 0.3116 0.4138
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0845 0.4349 0.5798
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0897 0.4741 0.6347
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0897 0.4741 0.6347
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0558 0.2212 0.2961

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.759 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) -6.286 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -6.089 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) -5.708 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) -5.396 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) -5.356 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) -5.243 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) -5.239 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) -5.115 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) -4.859 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

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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