Detailed information for compound 1266710

Basic information

Technical information
  • TDR Targets ID: 1266710
  • Name: N'-(cyclohexylmethyl)-N-(4-methoxyphenyl)pyrr olidine-1,2-dicarboxamide
  • MW: 359.463 | Formula: C20H29N3O3
  • H donors: 2 H acceptors: 2 LogP: 3.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)N1CCCC1C(=O)NCC1CCCCC1
  • InChi: 1S/C20H29N3O3/c1-26-17-11-9-16(10-12-17)22-20(25)23-13-5-8-18(23)19(24)21-14-15-6-3-2-4-7-15/h9-12,15,18H,2-8,13-14H2,1H3,(H,21,24)(H,22,25)
  • InChiKey: QJDPSMQHKOZDHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ASN 06744687

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ap endonuclease 0.0019 0.0024 0.016
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Echinococcus granulosus GPCR family 2 0.0016 0.0013 0.0144
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0024 0.2365
Brugia malayi RNA binding protein 0.0063 0.0188 0.2328
Schistosoma mansoni hypothetical protein 0.0034 0.008 0.0968
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0024 0.0302
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0024 0.1253
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0013 0.1272
Brugia malayi intermediate filament protein 0.0027 0.0054 0.0669
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0188 0.2328
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.0101 1
Echinococcus multilocularis lamin 0.0027 0.0054 0.0727
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0188 0.2516
Echinococcus multilocularis transcription factor btf3 0.0035 0.0083 0.1144
Loa Loa (eye worm) hypothetical protein 0.0013 0.0001 0.001
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0188 0.2516
Plasmodium falciparum cysteine--tRNA ligase 0.004 0.0101 1
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.004 0.0101 0.1254
Schistosoma mansoni intermediate filament proteins 0.0027 0.0054 0.0592
Entamoeba histolytica transcription factor BTF3, putative 0.0035 0.0083 0.7694
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0024 0.0011
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0024 0.1253
Onchocerca volvulus 0.004 0.0101 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0013 0.0158
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0013 0.0144
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0013 0.1272
Echinococcus multilocularis GPCR, family 2 0.0016 0.0013 0.0144
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0024 0.0297
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0013 0.0158
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0188 0.2516
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0024 0.2365
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0013 0.0145
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0106 0.0345 0.4856
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0024 0.2365
Echinococcus multilocularis lamin dm0 0.0027 0.0054 0.0727
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0013 0.0144
Schistosoma mansoni hypothetical protein 0.0205 0.0709 1
Trypanosoma brucei transcription factor BTF3, putative 0.0035 0.0083 0.8239
Loa Loa (eye worm) RNA binding protein 0.0063 0.0188 0.2328
Loa Loa (eye worm) hypothetical protein 0.0016 0.0013 0.0158
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0013 0.016
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.004 0.0101 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0013 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0188 0.2516
Schistosoma mansoni transcription factor btf3 0.0035 0.0083 0.1015
Chlamydia trachomatis cysteine--tRNA ligase 0.004 0.0101 0.5
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0054 0.0669
Echinococcus granulosus lamin dm0 0.0027 0.0054 0.0727
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0188 0.2624
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0013 0.0158
Loa Loa (eye worm) hypothetical protein 0.0013 0.0001 0.001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0138 0.1712
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Leishmania major cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.0013 0.016
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0188 0.2328
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0008 0.0098
Toxoplasma gondii NAC domain-containing protein 0.0035 0.0083 0.7982
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Entamoeba histolytica hypothetical protein 0.0035 0.0083 0.7694
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0013 0.0144
Brugia malayi beta-NAC-like protein 0.0035 0.0083 0.1033
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0138 0.1712
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0013 0.0145
Echinococcus granulosus leucyl tRNA synthetase 0.004 0.0101 0.1397
Plasmodium vivax cysteine--tRNA ligase, putative 0.004 0.0101 1
Echinococcus granulosus lamin 0.0027 0.0054 0.0727
Schistosoma mansoni lamin 0.0027 0.0054 0.0592
Schistosoma mansoni hypothetical protein 0.0205 0.0709 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.004 0.0101 0.0101
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0024 0.0302
Echinococcus granulosus intermediate filament protein 0.0027 0.0054 0.0727
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0013 0.0144
Brugia malayi cysteinyl tRNA synthetase protein 1 0.004 0.0101 0.1254
Loa Loa (eye worm) hypothetical protein 0.0034 0.008 0.0993
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.008 0.0993
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2727 1 1
Treponema pallidum cysteinyl-tRNA synthetase 0.004 0.0101 1
Giardia lamblia Cysteinyl-tRNA synthetase 0.004 0.0101 1
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.8239
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0188 0.2516
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0013 0.0145
Schistosoma mansoni retinoic acid receptor RXR 0.0106 0.0345 0.4781
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0138 0.1712
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0013 0.016
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0054 0.0669
Loa Loa (eye worm) hypothetical protein 0.005 0.0138 0.1712
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0024 0.0297
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0013 0.1272
Loa Loa (eye worm) hypothetical protein 0.0013 0.0003 0.0033
Loa Loa (eye worm) ICD-1 protein 0.0035 0.0083 0.1033
Echinococcus multilocularis cysteinyl tRNA synthetase 0.004 0.0101 0.1397
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0102 0.0331 0.4647
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0013 0.0145
Schistosoma mansoni lamin 0.0027 0.0054 0.0592
Echinococcus granulosus tar DNA binding protein 0.0063 0.0188 0.2624
Loa Loa (eye worm) hypothetical protein 0.0027 0.0054 0.0669
Trichomonas vaginalis conserved hypothetical protein 0.0035 0.0083 0.7694
Loa Loa (eye worm) hypothetical protein 0.004 0.0101 0.1254
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0188 0.2328
Echinococcus multilocularis geminin 0.0205 0.0709 1
Echinococcus granulosus cysteinyl tRNA synthetase 0.004 0.0101 0.1397
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Schistosoma mansoni ap endonuclease 0.0019 0.0024 0.016
Schistosoma mansoni cysteinyl-tRNA synthetase 0.004 0.0101 0.1271
Schistosoma mansoni cysteinyl-tRNA synthetase 0.004 0.0101 0.1271
Echinococcus granulosus geminin 0.0205 0.0709 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0231 0.0807 1
Trypanosoma cruzi transcription factor btf3, putative 0.0035 0.0083 0.8239
Brugia malayi follicle stimulating hormone receptor 0.0231 0.0807 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0013 0.1272
Echinococcus granulosus transcription factor btf3 0.0035 0.0083 0.1144
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0024 0.0024
Plasmodium vivax basic transcription factor 3b, putative 0.0035 0.0083 0.7982
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0008 0.0098
Brugia malayi TAR-binding protein 0.0063 0.0188 0.2328
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0013 0.0145
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0013 0.0145
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0013 0.1272
Toxoplasma gondii exonuclease III APE 0.0019 0.0024 0.1253
Leishmania major basic transcription factor 3a, putative 0.0035 0.0083 0.8239
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2727 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0024 0.2365
Loa Loa (eye worm) hypothetical protein 0.0026 0.0052 0.0646
Echinococcus multilocularis musashi 0.0027 0.0054 0.0727
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.004 0.0101 1
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.004 0.0101 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0054 0.0669

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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