Detailed information for compound 1289169

Basic information

Technical information
  • TDR Targets ID: 1289169
  • Name: (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfa nyl-3-phenylpropan-2-yl]azepan-2-one
  • MW: 367.547 | Formula: C23H29NOS
  • H donors: 0 H acceptors: 1 LogP: 5.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CCN(C(=O)CC1)[C@@H](Cc1ccccc1)CSc1ccc(cc1)C
  • InChi: 1S/C23H29NOS/c1-18-8-11-22(12-9-18)26-17-21(16-20-6-4-3-5-7-20)24-15-14-19(2)10-13-23(24)25/h3-9,11-12,19,21H,10,13-17H2,1-2H3/t19-,21-/m0/s1
  • InChiKey: MLURRNSCNXOXAM-FPOVZHCZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5S)-5-methyl-1-[(1S)-1-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-ethyl]azepan-2-one
  • (5S)-5-methyl-1-[(1S)-1-[[(4-methylphenyl)thio]methyl]-2-phenylethyl]-2-azepanone
  • (5S)-1-[(1S)-1-(benzyl)-2-[(4-methylphenyl)thio]ethyl]-5-methyl-azepan-2-one
  • (5S)-5-methyl-1-[(2S)-1-(4-methylphenyl)sulfanyl-3-phenyl-propan-2-yl]azepan-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0269 0.0475
Leishmania major dihydroorotate dehydrogenase 0.0105 0.542 1
Schistosoma mansoni hypothetical protein 0.0019 0.0269 0.0115
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.254 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0269 0.0475
Schistosoma mansoni hypothetical protein 0.0019 0.0269 0.0115
Brugia malayi Thioredoxin reductase 0.0057 0.254 0.4686
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.6906 0.8837
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0269 0.0497
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0269 0.0497
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1588 0.2931
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0269 0.0475
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0105 0.542 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.7773 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0046 0.1901 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0105 0.542 1
Schistosoma mansoni hypothetical protein 0.0019 0.0269 0.0115
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0313 0.016
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0046 0.1901 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.6906 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0313 0.066
Loa Loa (eye worm) hypothetical protein 0.0041 0.1588 0.5608
Treponema pallidum NADH oxidase 0.002 0.0313 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0046 0.1901 0.732
Toxoplasma gondii thioredoxin reductase 0.0057 0.254 0.436
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0269 0.0475
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.6906 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.254 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0313 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0046 0.1901 0.732
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0041 0.1588 0.8026
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0105 0.542 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0105 0.542 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0017 0.0156 0.0072
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0041 0.1588 0.8026
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2725 0.5028
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0313 0.0578
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0269 0.0475
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.6906 0.8837
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0046 0.1901 0.5
Loa Loa (eye worm) intermediate filament protein 0.0017 0.0156 0.0072
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.254 0.436
Loa Loa (eye worm) glutathione reductase 0.0057 0.254 0.9285
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0105 0.542 1
Echinococcus granulosus GPCR family 2 0.0019 0.0269 0.0475
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.254 0.436
Brugia malayi Zinc finger, C2H2 type family protein 0.0041 0.1588 0.2929
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0046 0.1901 0.732
Brugia malayi Intermediate filament tail domain containing protein 0.0017 0.0156 0.0288
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.7773 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0041 0.1588 0.8026
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.7773 1
Mycobacterium tuberculosis Probable reductase 0.013 0.6906 0.8837
Plasmodium falciparum dihydroorotate dehydrogenase 0.0105 0.542 1
Trypanosoma brucei trypanothione reductase 0.0057 0.254 0.436
Plasmodium falciparum glutathione reductase 0.0057 0.254 0.436
Schistosoma mansoni hypothetical protein 0.0041 0.1588 0.1455
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0313 0.066
Loa Loa (eye worm) hypothetical protein 0.0017 0.0156 0.0072
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.254 0.2985
Onchocerca volvulus 0.0017 0.0156 0.5
Brugia malayi glutathione reductase 0.0057 0.254 0.4686
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.6906 0.8837
Schistosoma mansoni dihydroorotate dehydrogenase 0.0105 0.542 0.5348
Plasmodium vivax glutathione reductase, putative 0.0057 0.254 0.436
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2725 0.5028
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0105 0.542 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0105 0.542 1
Plasmodium falciparum thioredoxin reductase 0.0057 0.254 0.436
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0105 0.542 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0041 0.1588 0.8026
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0269 0.051
Loa Loa (eye worm) hypothetical protein 0.0019 0.0269 0.051
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0105 0.542 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0041 0.1588 0.2495
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.0313 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0105 0.542 0.6846
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2725 1
Brugia malayi intermediate filament protein 0.0017 0.0156 0.0288
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0046 0.1901 0.732
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0105 0.542 1
Onchocerca volvulus 0.0017 0.0156 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.6906 0.6313
Leishmania major trypanothione reductase 0.0057 0.254 0.436
Schistosoma mansoni hypothetical protein 0.0033 0.1095 0.0954
Schistosoma mansoni hypothetical protein 0.0019 0.0269 0.0115
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.7773 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2725 1
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.254 0.9285

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2512 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.6169 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) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 7.3753 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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