Detailed information for compound 256917

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.454 | Formula: C19H30N2O
  • H donors: 2 H acceptors: 1 LogP: 3.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(C(C(=O)NCC1CCCCC1)(C)C)c1ccccc1
  • InChi: 1S/C19H30N2O/c1-19(2,17(20-3)16-12-8-5-9-13-16)18(22)21-14-15-10-6-4-7-11-15/h5,8-9,12-13,15,17,20H,4,6-7,10-11,14H2,1-3H3,(H,21,22)
  • InChiKey: PRJJTKSOBSDZRY-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
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.047 0.0472
Loa Loa (eye worm) hypothetical protein 0.0031 0.0038 0.0051
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0613 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.1875 0.2814
Onchocerca volvulus 0.0083 0.0894 0.2574
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0613 0.0614
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0367 0.5573 0.5502
Trypanosoma brucei unspecified product 0.0034 0.0094 0.0969
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0083 0.0894 0.2188
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0245 0.357 0.3451
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 0.4333 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.0635 1 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0613 0.0597
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0131 0.1679 0.2422
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 0.9973 1
Loa Loa (eye worm) glutaminase 2 0.0273 0.4022 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0407 0.0971
Treponema pallidum penicillin-binding protein (pbp-3) 0.0633 0.9962 0.9933
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0083 0.0894 0.2188
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0155 0.0156
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0121 0.153 0.2122
Plasmodium vivax SET domain protein, putative 0.003 0.0018 0.5
Schistosoma mansoni lipoxygenase 0.0082 0.0883 0.216
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.2949 0.7321
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.4333 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.036 0.5461 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.047 0.0275
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0633 0.9962 1
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0202 0.2858
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.1466 0.1455
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0202 0.0185
Trichomonas vaginalis glutaminase, putative 0.0273 0.4022 0.7113
Mycobacterium ulcerans glutaminase 0.0273 0.4022 0.3914
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.047 0.113
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.1875 0.0502
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0613 0.1485
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0202 0.2858
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0613 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0083 0.0894 0.0897
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0613 0.1485
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Brugia malayi polk-prov protein 0.0031 0.0038 0.0051
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Loa Loa (eye worm) glutaminase 0.0273 0.4022 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0894 0.2188
Onchocerca volvulus 0.0236 0.3422 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0227 0.3272 0.5612
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0367 0.5573 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.4333 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0613 1
Trichomonas vaginalis set domain proteins, putative 0.0236 0.3422 0.5995
Brugia malayi Pre-SET motif family protein 0.0208 0.2949 0.7321
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.036 0.5461 0.9714
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0613 0.1485
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.047 0.113
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0227 0.3272 0.409
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0635 1 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0131 0.1679 0.1513
Schistosoma mansoni glutaminase 0.0273 0.4022 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0245 0.357 0.4857
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0018 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium ulcerans penicillin-binding protein PbpA 0.036 0.5461 0.5388
Trichomonas vaginalis conserved hypothetical protein 0.0367 0.5573 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Treponema pallidum penicillin-binding protein (pbp-2) 0.0367 0.5573 0.2188
Echinococcus granulosus tm gpcr rhodopsin 0.0634 0.9973 1
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0094 0.0969
Echinococcus multilocularis L aminoadipate semialdehyde 0.0083 0.0894 0.088
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0018 0.0018
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.1875 0.1714
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.1466 0.1471
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Brugia malayi glutaminase DH11.1 0.0273 0.4022 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0613 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0202 0.2858
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.047 0.0454
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.047 0.0275
Echinococcus granulosus dna polymerase kappa 0.0041 0.0202 0.0203
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0155 0.0138
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.4333 0.7691
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0245 0.357 0.6211
Schistosoma mansoni lipoxygenase 0.0118 0.1466 0.3617

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.2 nM Inhibition of [3H]U-69,593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells ChEMBL. 10741545
Ki (binding) = 1.2 nM Inhibition of [3H]U-69,593 binding to human Opioid receptor kappa 1 expressed in HEK 293 cells ChEMBL. 10741545
Ki (binding) = 85 nM Inhibition of [3H]-DAMGO binding to rat Opioid receptor mu 1 ChEMBL. 10741545
Ki (binding) = 85 nM Inhibition of [3H]-DAMGO binding to rat Opioid receptor mu 1 ChEMBL. 10741545
Ki (binding) > 10000 nM Inhibition of [3H]-naltrindole binding to human Opioid receptor delta 1 in CHO cells ChEMBL. 10741545
Ki (binding) > 10000 nM Inhibition of [3H]-naltrindole binding to human Opioid receptor delta 1 in CHO cells ChEMBL. 10741545

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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