Detailed information for compound 339842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 559.656 | Formula: C31H37N5O5
  • H donors: 5 H acceptors: 4 LogP: 2.99 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1ON[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1)N
  • InChi: 1S/C31H37N5O5/c32-25(18-23-13-15-24(37)16-14-23)31(40)36-17-7-12-28(36)41-35-27(20-22-10-5-2-6-11-22)30(39)34-26(29(33)38)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,35,37H,7,12,17-20,32H2,(H2,33,38)(H,34,39)/t25-,26-,27-,28+/m0/s1
  • InChiKey: IANRMQCFXJXRGR-LAJGZZDBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 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
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.088 0.5585 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.013 0.0679 0.1187
Onchocerca volvulus 0.0042 0.0101 0.1038
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.029 0.1726 0.3339
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0101 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1455 0.9347 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0316 0.1894 0.203
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0203 0.1044
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1392 0.8936 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0163 0.0892 0.0895
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0101 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.088 0.5585 0.5153
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0101 0.4976
Toxoplasma gondii ABC1 family protein 0.0042 0.0101 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0101 0.052
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0203 1
Leishmania major hypothetical protein, conserved 0.0042 0.0101 0.5
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0753 0.4751 0.5263
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0101 0.4976
Echinococcus granulosus tm gpcr rhodopsin 0.0631 0.3954 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0101 0.1038
Onchocerca volvulus 0.0042 0.0101 0.1038
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.013 0.0679 0.1053
Brugia malayi hypothetical protein 0.0124 0.0641 0.6574
Loa Loa (eye worm) hypothetical protein 0.0175 0.0975 0.5008
Onchocerca volvulus 0.0042 0.0101 0.1038
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0753 0.4751 0.9555
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0316 0.1894 0.327
Echinococcus granulosus lysine specific demethylase 5A 0.0057 0.0203 0.0514
Brugia malayi beta-lactamase 0.0042 0.0101 0.1038
Echinococcus multilocularis lysine specific demethylase 5A 0.0057 0.0203 0.0514
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0271 0.1601 0.3082
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.1574 0.3027
Brugia malayi beta-lactamase family protein 0.0042 0.0101 0.1038
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0203 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0631 0.3954 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.088 0.5585 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0057 0.0203 0.0514
Treponema pallidum penicillin-binding protein (pbp-1) 0.1455 0.9347 0.9283
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0203 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0101 0.0256
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Mycobacterium ulcerans lipoprotein LpqF 0.013 0.0679 0.0654
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0786 0.4968 1
Brugia malayi hypothetical protein 0.0175 0.0975 1
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0163 0.0892 0.1624
Loa Loa (eye worm) beta-lactamase 0.0042 0.0101 0.052
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0316 0.1894 0.3685
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.088 0.5585 0.6207
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0753 0.4751 0.8479
Trypanosoma brucei beta lactamase 0.013 0.0679 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0057 0.0203 0.0514
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0407 0.249 0.4909
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0271 0.1601 0.1697
Onchocerca volvulus 0.0175 0.0975 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.1947 1
Brugia malayi beta-lactamase family protein 0.0042 0.0101 0.1038
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Loa Loa (eye worm) hypothetical protein 0.0042 0.0101 0.052
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0163 0.0892 0.1441
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0101 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.1455 0.9347 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0101 0.0256
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0786 0.4968 0.5508
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0407 0.249 0.4356
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0786 0.4968 0.8874
Brugia malayi jmjC domain containing protein 0.0057 0.0203 0.2085
Brugia malayi jmjC domain containing protein 0.0057 0.0203 0.2085

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 15 % Percent inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Activity (binding) = 15 % Percent inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane at 10 uM ChEMBL. 15984054
Ki (binding) = 0.434 uM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) = 0.434 uM Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane ChEMBL. 15984054
Ki (binding) > 10 uM Inhibition of [3H]-DPDPE binding to Opioid receptor delta 1 of rat brain membrane ChEMBL. 15984054
Selectivity (binding) > 23 Selectivity ratio of Opioid receptor delta 1 to Opioid receptor mu 1 ChEMBL. 15984054

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.