Detailed information for compound 1595328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.555 | Formula: C21H32N2O3S
  • H donors: 1 H acceptors: 3 LogP: 3.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cc(C)cc(c1)C)NC1CCCCCC1
  • InChi: 1S/C21H32N2O3S/c1-16-13-17(2)15-20(14-16)27(25,26)23-11-9-18(10-12-23)21(24)22-19-7-5-3-4-6-8-19/h13-15,18-19H,3-12H2,1-2H3,(H,22,24)
  • InChiKey: QNSCBADBMXEFML-UHFFFAOYSA-N  

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 epoxide hydrolase 2, cytoplasmic Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) Get druggable targets OG5_129061 All targets in OG5_129061
Mycobacterium ulcerans epoxide hydrolase EphA Get druggable targets OG5_129061 All targets in OG5_129061

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) nuclear Hormone Receptor family member 0.0085 0.0588 0.0843
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0332
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0392 0.055
Echinococcus multilocularis nuclear receptor nhr 48 0.004 0.0206 0.0188
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0245 0.0221
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.0237 0.0318
Loa Loa (eye worm) steroid hormone receptor 0.0085 0.0588 0.0843
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0085 0.0588 0.0843
Brugia malayi hypothetical protein 0.0045 0.0247 0.0368
Brugia malayi Nuclear hormone receptor E75 0.004 0.0206 0.0307
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.0206 0.0181
Schistosoma mansoni flap endonuclease-1 0.0023 0.0061 0.0035
Giardia lamblia Flap structure-specific endonuclease 0.0025 0.0081 1
Echinococcus multilocularis flap endonuclease 1 0.0025 0.0081 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0392 0.0368
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.08 0.6702 1
Plasmodium vivax flap endonuclease 1, putative 0.0025 0.0081 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.0206 0.0188
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0085 0.0588 0.0587
Brugia malayi nuclear receptor RXR 0.004 0.0206 0.0307
Schistosoma mansoni nuclear hormone receptor 0.0085 0.0588 0.0564
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0332
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.0588 0.0587
Brugia malayi tailless protein 0.004 0.0206 0.0307
Echinococcus granulosus flap endonuclease 1 0.0025 0.0081 0.0056
Brugia malayi Steroid receptor seven-up type 2 0.0085 0.0588 0.0878
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0085 0.0588 0.0843
Echinococcus multilocularis FTZ F1 alpha 0.0085 0.0588 0.0587
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.08 0.6702 0.6693
Loa Loa (eye worm) hypothetical protein 0.0044 0.0237 0.0318
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0085 0.0588 0.0564
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0045 0.0247 0.0222
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0085 0.0588 0.0878
Loa Loa (eye worm) RNA binding protein 0.0062 0.0392 0.055
Schistosoma mansoni hypothetical protein 0.0165 0.1276 0.1254
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0085 0.0588 0.0587
Brugia malayi nuclear receptor NHR-88 0.004 0.0206 0.0307
Echinococcus granulosus FTZ F1 alpha 0.0085 0.0588 0.0564
Loa Loa (eye worm) nuclear receptor nhr-7B 0.004 0.0206 0.027
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.0588 0.0878
Brugia malayi nuclear receptor NHR-67 0.004 0.0206 0.0307
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.0208
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Schistosoma mansoni steroid hormone receptor ad4bp 0.0085 0.0588 0.0564
Schistosoma mansoni nuclear hormone receptor 0.004 0.0206 0.0181
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0245 0.023
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0197 0.1552 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0164 0.0139
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.0206 0.0188
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.08 0.6702 0.6693
Schistosoma mansoni thyroid hormone receptor 0.0085 0.0588 0.0564
Brugia malayi nuclear hormone receptor 0.004 0.0206 0.0307
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0392 0.0368
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0237 0.0354
Echinococcus granulosus ecdysone induced protein 78C 0.0085 0.0588 0.0564
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.0588 0.0587
Loa Loa (eye worm) nuclear hormone receptor 0.004 0.0206 0.027
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.0588 0.0878
Schistosoma mansoni nuclear receptor nhr-48 0.004 0.0206 0.0181
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0025 0.0081 0.0084
Schistosoma mansoni nuclear hormone receptor 0.004 0.0206 0.0181
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0085 0.0588 0.0878
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.0588 0.0878
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.08 0.6702 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.004 0.0206 0.0181
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.0208
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.08 0.6702 1
Brugia malayi hypothetical protein 0.004 0.0206 0.0307
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0164 0.0145
Echinococcus granulosus thyroid hormone receptor alpha 0.004 0.0206 0.0181
Brugia malayi photoreceptor-specific nuclear receptor 0.0085 0.0588 0.0878
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0085 0.0588 0.0564
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0245 0.0221
Schistosoma mansoni thyroid hormone receptor 0.0085 0.0588 0.0564
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0085 0.0588 0.0564
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.0588 0.0878
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.0206 0.0188
Schistosoma mansoni coup transcription factor 0.0085 0.0588 0.0564
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0247 0.0368
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0127 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0025 0.0038
Echinococcus granulosus transcription factor Dp 1 0.0463 0.3822 0.3806
Echinococcus granulosus dna polymerase eta 0.0044 0.0237 0.0213
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0245 0.0366
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0085 0.0588 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0085 0.0588 0.0843
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0085 0.0588 0.0843
Echinococcus multilocularis ecdysone induced protein 78C 0.0085 0.0588 0.0587
Brugia malayi Nuclear hormone receptor-like 1 0.0085 0.0588 0.0878
Loa Loa (eye worm) nuclear receptor NHR-67 0.004 0.0206 0.027
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0085 0.0588 0.0564
Brugia malayi nuclear receptor RXR 0.0045 0.0247 0.0368
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0332
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0392 0.0368
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.004 0.0206 0.0181
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0392 0.0383
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0085 0.0588 0.0878
Brugia malayi RNA binding protein 0.0062 0.0392 0.0585
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.0588 0.0564
Brugia malayi hypothetical protein 0.004 0.0206 0.0307
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.0588 0.0878
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.0588 0.0564
Mycobacterium ulcerans epoxide hydrolase EphA 0.0197 0.1552 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.08 0.6702 0.696
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0237 0.0318
Schistosoma mansoni hypothetical protein 0.0035 0.0164 0.0139
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0085 0.0588 0.0878
Brugia malayi ecdysteroid receptor 0.0085 0.0588 0.0878
Brugia malayi nuclear hormone receptor family member nhr-6 0.004 0.0206 0.0307
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0074 0.0074
Leishmania major DNA polymerase eta, putative 0.0031 0.0127 0.0152
Schistosoma mansoni DNA polymerase eta 0.0044 0.0237 0.0213
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0085 0.0588 0.0564
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0045 0.0247 0.0332
Echinococcus granulosus geminin 0.0165 0.1276 0.1254
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0392 0.0368
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0332
Schistosoma mansoni retinoic acid receptor RXR 0.1186 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Leishmania major DNA polymerase eta, putative 0.0044 0.0237 0.0318
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.08 0.6702 1
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0247 0.0368
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0074 0.0074
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0392 0.0368
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0245 0.0221
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.0208
Brugia malayi TAR-binding protein 0.0062 0.0392 0.0585
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1141 0.9618 1
Brugia malayi nuclear hormone receptor 0.0085 0.0588 0.0878
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Onchocerca volvulus 0.0085 0.0588 1
Brugia malayi Nuclear hormone receptor E75 0.004 0.0206 0.0307
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0085 0.0588 0.0564
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0085 0.0588 0.0878
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0025 0.0081 0.1335
Loa Loa (eye worm) hypothetical protein 0.0045 0.0247 0.0332
Loa Loa (eye worm) hypothetical protein 0.0025 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Brugia malayi orphan nuclear receptor NR2E1 0.004 0.0206 0.0307
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0392 0.0585
Schistosoma mansoni nuclear receptor 0.004 0.0206 0.0181
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0085 0.0588 0.0564
Brugia malayi ecdysone receptor 0.004 0.0206 0.0307
Loa Loa (eye worm) flap endonuclease-1 0.0025 0.0081 0.0084
Leishmania major hypothetical protein, conserved 0.0025 0.0074 0.0074
Entamoeba histolytica Flap nuclease, putative 0.0025 0.0081 0.0084
Brugia malayi hypothetical protein 0.0025 0.0074 0.0111
Brugia malayi hypothetical protein 0.0035 0.0164 0.0245
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0025 0.0081 0.0084
Brugia malayi hypothetical protein 0.0045 0.0247 0.0368
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.08 0.6702 1
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0025 0.0081 0.0084
Schistosoma mansoni RAR-like nuclear receptor 0.0085 0.0588 0.0564
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0085 0.0588 0.0843
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0085 0.0588 0.0587
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0245 0.023
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0392 0.055
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.004 0.0206 0.0181
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.0208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0245 0.0221
Onchocerca volvulus Bile acid receptor homolog 0.0085 0.0588 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.0588 0.0878
Brugia malayi Flap endonuclease-1 0.0025 0.0081 0.0121
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.08 0.6702 1
Schistosoma mansoni hypothetical protein 0.0165 0.1276 0.1254
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0085 0.0588 0.0878
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0164 0.0139
Plasmodium falciparum flap endonuclease 1 0.0025 0.0081 1
Echinococcus multilocularis dna polymerase eta 0.0044 0.0237 0.0221
Loa Loa (eye worm) hypothetical protein 0.004 0.0206 0.027
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.0206 0.0181
Echinococcus multilocularis geminin 0.0165 0.1276 0.1304
Schistosoma mansoni nuclear receptor 0.004 0.0206 0.0181
Loa Loa (eye worm) hypothetical protein 0.0085 0.0588 0.0843
Brugia malayi nuclear receptor NHR-88 0.0085 0.0588 0.0878
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0127 0.0152
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0045 0.0247 0.0231
Echinococcus multilocularis thyroid hormone receptor alpha 0.0085 0.0588 0.0587
Onchocerca volvulus Protein ultraspiracle homolog 0.0085 0.0588 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0245 0.0221
Echinococcus granulosus nuclear receptor nhr 48 0.004 0.0206 0.0181
Schistosoma mansoni zinc finger protein 0.004 0.0206 0.0181
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0085 0.0588 0.0587
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.004 0.0206 0.0307
Loa Loa (eye worm) DR-78 0.004 0.0206 0.027
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0085 0.0588 0.0878
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0085 0.0588 0.0564
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.0206 0.0181
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0085 0.0588 0.0564
Brugia malayi conserved hypotetical protein 0.004 0.0206 0.0307
Echinococcus granulosus tar DNA binding protein 0.0062 0.0392 0.0368
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0074 0.0074
Brugia malayi nuclear hormone receptor family member odr-7 0.004 0.0206 0.0307
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.08 0.6702 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0025 0.0081 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.004 0.0206 0.0188
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0045 0.0247 0.0222
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0085 0.0588 0.0564
Brugia malayi steroid hormone receptor 0.0085 0.0588 0.0878
Echinococcus multilocularis transcription factor Dp 1 0.0463 0.3822 0.3958
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0245 0.033
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.0247 0.0222
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0085 0.0588 0.0843

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2000 nM Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay ChEMBL. 22079754

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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