Detailed information for compound 1374737

Basic information

Technical information
  • TDR Targets ID: 1374737
  • Name: 5-methyl-3,7-bis(4-nitrobenzoyl)-1-propyl-3,7 -diazabicyclo[3.3.1]nonan-9-one
  • MW: 494.497 | Formula: C25H26N4O7
  • H donors: 0 H acceptors: 7 LogP: 3.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC12CN(CC(C2=O)(CN(C1)C(=O)c1ccc(cc1)[N+](=O)[O-])C)C(=O)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C25H26N4O7/c1-3-12-25-15-26(21(30)17-4-8-19(9-5-17)28(33)34)13-24(2,23(25)32)14-27(16-25)22(31)18-6-10-20(11-7-18)29(35)36/h4-11H,3,12-16H2,1-2H3
  • InChiKey: AMFOFPCQIBGCEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-methyl-3,7-bis[(4-nitrophenyl)-oxomethyl]-1-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
  • 5-methyl-3,7-bis[(4-nitrophenyl)carbonyl]-1-propyl-3,7-diazabicyclo[3.3.1]nonan-9-one
  • STOCK3S-67316
  • 1-Methyl-3,7-bis-(4-nitro-benzoyl)-5-propyl-3,7-diaza-bicyclo[3.3.1]nonan-9-one
  • MLS000769602
  • SMR000434335

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) fatty acid synthase 0.003 0.2921 0.2527
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.3264 0.6242
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.3264 0.481
Schistosoma mansoni hypothetical protein 0.0041 0.4658 0.3848
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7537 0.7163
Onchocerca volvulus 0.0052 0.6347 0.9285
Mycobacterium ulcerans thioesterase 0.0025 0.2224 0.2064
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.2683 0.2276
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.5229 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.4658 0.4361
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.1672 0.3708
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2094 0.172
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4658 0.3848
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.3264 0.481
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.5229 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.2842 0.5436
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Mycobacterium ulcerans polyketide synthase 0.003 0.2982 0.4065
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.2224 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi TAR-binding protein 0.0076 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2982 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2982 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2154 0.4119
Loa Loa (eye worm) hypothetical protein 0.0051 0.6071 0.5852
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.2982 0.1917
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.2982 0.4065
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7537 0.74
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2094 0.172
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.5229 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7537 0.7163
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.2683 0.5131
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1702 0.3255
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.2982 0.5702
Brugia malayi AMP-binding enzyme family protein 0.0028 0.2683 0.1573
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.2982 0.4065
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.2982 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.3264 0.6242
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1317 0.0834
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.3264 1
Loa Loa (eye worm) hypothetical protein 0.006 0.7537 0.74
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.2842 0.5436
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.3264 0.481
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2094 0.172
Mycobacterium ulcerans polyketide synthase 0.0032 0.3264 0.481
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.5229 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.3264 0.481
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2224 0.4254
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.6629 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.2982 0.4065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.2982 0.5702
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.705 0.6603
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0275 0.0527
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1021 0.1953
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.3264 0.6242
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0984 0.0482
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.3264 0.481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1386 0.2574
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2224 0.2064
Loa Loa (eye worm) hypothetical protein 0.0019 0.1317 0.0834
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.2982 0.5702

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 9.85 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 12.9 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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