Detailed information for compound 1583320

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.448 | Formula: C23H23N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC1(C)C(=O)Nc1cnc2c(c1)cccc2)CCc1ccccc1
  • InChi: 1S/C23H23N3O2/c1-23(13-14-26(23)21(27)12-11-17-7-3-2-4-8-17)22(28)25-19-15-18-9-5-6-10-20(18)24-16-19/h2-10,15-16H,11-14H2,1H3,(H,25,28)
  • InChiKey: YFGVEDOSOCGLFW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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 Probable membrane bound polyketide synthase Pks6 0.0036 0.5452 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3192 0.5834
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.2075 0.2075
Mycobacterium ulcerans thioesterase TesA 0.002 0.2431 0.443
Schistosoma mansoni ap endonuclease 0.0018 0.2075 0.3242
Loa Loa (eye worm) hypothetical protein 0.0019 0.2223 0.1616
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.3192 0.5834
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3192 0.5834
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2223 0.2223
Onchocerca volvulus 0.0042 0.6575 0.9285
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2223 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.1906 0.3495
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.3052 0.5599
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.2075 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2223 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.3476 0.6337
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2223 0.2223
Toxoplasma gondii exonuclease III APE 0.0018 0.2075 0.4492
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.5452 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.2075 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.2075 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.2075 0.5
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.2075 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2223 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0059 0.0108
Schistosoma mansoni hypothetical protein 0.0019 0.2223 0.3474
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.3476 0.6337
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.1587 0.2574
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.3476 0.6376
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.2075 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.3476 0.6376
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3192 0.5856
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.1876 0.3708
Schistosoma mansoni ap endonuclease 0.0018 0.2075 0.3242
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.2892 0.2337
Loa Loa (eye worm) hypothetical protein 0.0041 0.64 0.6119
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0194 0.0356
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.2075 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0059 0.0056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.3476 0.6357
Schistosoma mansoni hypothetical protein 0.0019 0.2223 0.3474
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.3192 0.581
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.3476 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.3476 0.6376
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.5452 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2223 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2223 0.1616
Mycobacterium ulcerans polyketide synthase 0.0026 0.3476 0.6357
Schistosoma mansoni hypothetical protein 0.0019 0.2223 0.3474
Brugia malayi AMP-binding enzyme family protein 0.0023 0.2892 0.2892
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.1221 0.224
Schistosoma mansoni hypothetical protein 0.0041 0.64 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0019 0.23 0.4188
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.2075 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.236 0.4329
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.2075 1
Echinococcus granulosus GPCR family 2 0.0019 0.2223 1
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.2431 0.4459
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0471 0.0864
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.64 0.64
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.3192 0.581
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0007 0.0028 0.0052
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.2075 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.2075 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.2075 0.3774
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.3192 0.5856
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.2075 0.1456
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.3476 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.3192 0.5834
Echinococcus multilocularis GPCR, family 2 0.0019 0.2223 1
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.1645 0.2981
Loa Loa (eye worm) hypothetical protein 0.0041 0.6298 0.6009
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.3476 0.6337
Mycobacterium ulcerans thioesterase 0.002 0.2431 0.443
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0019 0.23 0.4155
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0019 0.23 0.4188
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.3192 0.3192
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.2075 0.3806
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.7283 0.7283
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.3052 0.5599
Loa Loa (eye worm) fatty acid synthase 0.0024 0.3131 0.2595
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.2075 1
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.5452 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.2223 0.3474
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.2892 0.5305
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.6859 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.3192 0.5856
Loa Loa (eye worm) hypothetical protein 0.0014 0.1183 0.0495
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.1645 0.2941
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.1645 0.2981
Brugia malayi AMP-binding enzyme family protein 0.0007 0.0028 0.0028
Mycobacterium ulcerans polyketide synthase 0.0024 0.3192 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.2431 0.4398

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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