Detailed information for compound 174302

Basic information

Technical information
  • TDR Targets ID: 174302
  • Name: benzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1 -[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopen tan-3-yl)amino]ethyl]pyridin-3-yl]carbamate
  • MW: 559.534 | Formula: C28H28F3N3O6
  • H donors: 3 H acceptors: 5 LogP: 4.37 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1cc(Cc2cccc(c2)O)cc(c1=O)NC(=O)OCc1ccccc1)NC(C(=O)C(F)(F)F)C(C)C
  • InChi: 1S/C28H28F3N3O6/c1-17(2)24(25(37)28(29,30)31)33-23(36)15-34-14-20(11-19-9-6-10-21(35)12-19)13-22(26(34)38)32-27(39)40-16-18-7-4-3-5-8-18/h3-10,12-14,17,24,35H,11,15-16H2,1-2H3,(H,32,39)(H,33,36)
  • InChiKey: IAAGFSCQEJJDKR-UHFFFAOYSA-N  

Network

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Synonyms

  • benzyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)amino]ethyl]-3-pyridyl]carbamate
  • N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)amino]ethyl]-3-pyridyl]carbamic acid benzyl ester
  • phenylmethyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl)amino]ethyl]pyridin-3-yl]carbamate
  • N-[5-(3-hydroxybenzyl)-2-keto-1-[2-keto-2-[(3,3,3-trifluoro-1-isopropyl-2-keto-propyl)amino]ethyl]-3-pyridyl]carbamic acid benzyl ester
  • phenylmethyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyridin-3-yl]carbamate
  • phenylmethyl N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)amino]ethyl]-3-pyridyl]carbamate
  • N-[5-[(3-hydroxyphenyl)methyl]-2-oxo-1-[2-oxo-2-[(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)amino]ethyl]-3-pyridyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Fatty acid synthase homolog 0.0798 0.945 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4341 0.5814
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0179 0.0613 0.082
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0354 0.3106 0.4127
Mycobacterium ulcerans fatty acid synthase Fas 0.0139 0.0042 0.0056
Mycobacterium ulcerans polyketide synthase Pks9 0.029 0.22 0.2947
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0252 0.165 0.221
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.044 0.4341 0.4341
Mycobacterium ulcerans thioesterase 0.0369 0.3323 0.4451
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0354 0.3106 0.416
Mycobacterium leprae Polyketide synthase Pks13 0.0659 0.7467 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0287 0.2157 0.2601
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0354 0.3106 0.416
Toxoplasma gondii type I fatty acid synthase, putative 0.0315 0.2556 0.3746
Mycobacterium ulcerans thioesterase TesA 0.0369 0.3323 0.4451
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0467 0.4734 0.634
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0359 0.3189 0.4272
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0413 0.3962 0.5306
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0659 0.7467 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.029 0.22 0.2947
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0429 0.4183 0.5602
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0413 0.3962 0.3907
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0467 0.4734 0.634
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0467 0.4734 0.634
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0659 0.7467 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.044 0.4341 0.579
Toxoplasma gondii type I fatty acid synthase, putative 0.0467 0.4734 1
Loa Loa (eye worm) fatty acid synthase 0.0437 0.4293 0.4338
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.044 0.4341 0.5814
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0429 0.4183 0.5602
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0467 0.4734 0.6319
Mycobacterium ulcerans polyketide synthase 0.044 0.4341 0.5814
Mycobacterium ulcerans polyketide synthase 0.0467 0.4734 0.634
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.015 0.0194 0.0259
Onchocerca volvulus 0.077 0.9057 0.9285
Mycobacterium tuberculosis Probable thioesterase TesA 0.0369 0.3323 0.4451
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0318 0.2597 0.3478
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0467 0.4734 0.634
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.044 0.4341 0.5814
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.044 0.4341 0.579
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4341 0.5814
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0369 0.3323 0.4419
Mycobacterium leprae Probable polyketide synthase Pks1 0.0467 0.4734 0.6319
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.044 0.4341 0.5814
Loa Loa (eye worm) hypothetical protein 0.0245 0.1562 0.078
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0467 0.4734 0.634
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.029 0.22 0.2907
Mycobacterium ulcerans polyketide synthase Pks13 0.0659 0.7467 1
Brugia malayi AMP-binding enzyme family protein 0.0413 0.3962 0.3962
Mycobacterium ulcerans Type I modular polyketide synthase 0.044 0.4341 0.5814
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0467 0.4734 0.6319
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0139 0.0042 0.0056
Loa Loa (eye worm) hypothetical protein 0.0741 0.8638 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.044 0.4341 0.5814

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 89 nM The compound was tested in vitro for ability to inhibit human leukocyte elastase activity ChEMBL. 7932532
Ki (binding) = 89 nM The compound was tested in vitro for ability to inhibit human leukocyte elastase activity ChEMBL. 7932532

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

1 literature reference was collected for this gene.

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