Detailed information for compound 275213

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.897 | Formula: C22H23ClN4O2
  • H donors: 0 H acceptors: 3 LogP: 4.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1nccc(n1)N(C(=O)c1ccoc1)C1CCN(CC1)CCc1ccccc1
  • InChi: 1S/C22H23ClN4O2/c23-22-24-11-6-20(25-22)27(21(28)18-10-15-29-16-18)19-8-13-26(14-9-19)12-7-17-4-2-1-3-5-17/h1-6,10-11,15-16,19H,7-9,12-14H2
  • InChiKey: DJKWPTBUCPRWCN-UHFFFAOYSA-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 Mu opioid receptor Starlite/ChEMBL 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
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
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 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Zinc finger, C2H2 type family protein 0.0329 0.0687 0.0687
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0101 0.0198
Brugia malayi hypothetical protein 0.0158 0.0309 0.0309
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0036 0.0063
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0036 0.003
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0036 0.003
Echinococcus multilocularis dna polymerase eta 0.0048 0.0066 0.006
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.0309 0.7412
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0101 0.0198
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0036 0.003
Echinococcus granulosus dna polymerase eta 0.0048 0.0066 0.006
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0036 0.0063
Loa Loa (eye worm) hypothetical protein 0.0034 0.0036 0.003
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0206 0.0416 1
Loa Loa (eye worm) dihydrofolate reductase 0.4552 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0158 0.0309 0.0304
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.22 0.4813 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0036 0.003
Loa Loa (eye worm) hypothetical protein 0.0108 0.0199 0.0193
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0022 0.0033
Loa Loa (eye worm) transcription factor SMAD2 0.0259 0.0531 0.0526
Echinococcus granulosus GPCR family 2 0.0034 0.0036 0.003
Echinococcus multilocularis dihydrofolate reductase 0.4552 1 1
Schistosoma mansoni hypothetical protein 0.0034 0.0036 0.003
Brugia malayi ImpB/MucB/SamB family protein 0.0048 0.0066 0.0066
Schistosoma mansoni hypothetical protein 0.0074 0.0123 0.0118
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0101 0.2317
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0036 0.0036
Loa Loa (eye worm) thymidylate synthase 0.0333 0.0694 0.0689
Schistosoma mansoni DNA polymerase eta 0.0048 0.0066 0.006
Schistosoma mansoni hypothetical protein 0.0034 0.0036 0.003
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0206 0.0416 0.041
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0206 0.0416 0.041
Leishmania major DNA polymerase eta, putative 0.0034 0.0034 0.0059
Brugia malayi hypothetical protein 0.0028 0.0022 0.0022
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0036 0.003
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.0123 0.0123
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0036 0.003
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0206 0.0416 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0034 0.0059
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0036 0.003
Leishmania major hypothetical protein, conserved 0.0028 0.0022 0.0033
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0036 0.003
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0206 0.0416 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0036 0.0063
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.0199 0.0193
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0206 0.0416 1
Brugia malayi hypothetical protein 0.0078 0.0132 0.0132
Entamoeba histolytica hypothetical protein 0.0078 0.0132 0.3092
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0333 0.0694 0.0689
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0036 0.003
Brugia malayi isocitrate dehydrogenase 0.0034 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0028 0.0022 0.0016
Echinococcus granulosus dihydrofolate reductase 0.4552 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.22 0.4813 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0259 0.0531 0.0526
Trypanosoma cruzi DNA polymerase eta, putative 0.0048 0.0066 0.0124
Brugia malayi Dihydrofolate reductase 0.4552 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0036 0.003
Mycobacterium ulcerans thymidylate synthase 0.0333 0.0694 0.0689
Echinococcus granulosus zinc finger transcription factor gli2 0.0329 0.0687 0.0681
Entamoeba histolytica hypothetical protein 0.0078 0.0132 0.3092
Brugia malayi thymidylate synthase 0.0333 0.0694 0.0694
Entamoeba histolytica hypothetical protein 0.0078 0.0132 0.3092
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0048 0.0066 0.006
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4552 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0036 0.003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.0199 0.0199
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0036 0.003
Entamoeba histolytica hypothetical protein 0.0078 0.0132 0.3092
Chlamydia trachomatis dihydrofolate reductase 0.4552 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.22 0.4813 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.22 0.4813 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0034 0.0026
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0036 0.0063
Trypanosoma cruzi hypothetical protein, conserved 0.0064 0.0101 0.0198
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0036 0.003
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0143 0.0275 0.027
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0036 0.003
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0206 0.0416 0.0416
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0036 0.003
Echinococcus multilocularis GPCR, family 2 0.0034 0.0036 0.003
Onchocerca volvulus 0.0333 0.0694 1
Echinococcus multilocularis zinc finger transcription factor gli2 0.0329 0.0687 0.0681
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0036 0.003
Loa Loa (eye worm) zinc finger protein 0.0329 0.0687 0.0681
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0036 0.0036
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.22 0.4813 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0206 0.0416 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0206 0.0416 1
Echinococcus granulosus thymidylate synthase 0.0333 0.0694 0.0689
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0206 0.0416 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4552 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0006 0.0006
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0022 0.0033
Brugia malayi MH2 domain containing protein 0.0259 0.0531 0.0531
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0158 0.0309 0.0632
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0074 0.0123 0.0118
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0036 0.003
Schistosoma mansoni hypothetical protein 0.0078 0.0132 0.0127
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0132 0.0127
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0333 0.0694 0.0689
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.22 0.4813 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0036 0.0063
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0206 0.0416 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0036 0.003
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0022 0.0033
Echinococcus multilocularis thymidylate synthase 0.0333 0.0694 0.0689
Schistosoma mansoni dihydrofolate reductase 0.4552 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4552 1 1
Leishmania major DNA polymerase eta, putative 0.0048 0.0066 0.0124
Leishmania major hypothetical protein, conserved 0.0064 0.0101 0.0198
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0064 0.0101 0.2317
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0132 0.0127
Schistosoma mansoni hypothetical protein 0.0034 0.0036 0.003
Trypanosoma brucei DNA polymerase eta, putative 0.0048 0.0066 0.0124
Schistosoma mansoni hypothetical protein 0.0034 0.0036 0.003
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0132 0.0127
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0206 0.0416 1

Activities

Activity type Activity value Assay description Source Reference
Analgesia (functional) = 0 % Percentage analgesia determined by mouse hot plate assay (1 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 0 % Percentage analgesia determined by mouse hot plate assay (1 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 100 % Percentage analgesia of determined by mouse hot plate assay (5 mg/kg) ChEMBL. 2563773
Analgesia (functional) = 100 % Percentage analgesia of determined by mouse hot plate assay (5 mg/kg) ChEMBL. 2563773
Ki (binding) > 100 nM The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement ChEMBL. 2563773
Ki (binding) > 100 nM The ability of the compound to displace [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement ChEMBL. 2563773
Reversal (functional) 0 % Percentage analgesia after treatment with compound or morphine in rabbit ChEMBL. 2563773
Reversal (functional) = 29 % Percentage of respirations per minute after treatment with morphine when compared to control in rabbit ChEMBL. 2563773
Reversal (functional) = 71 % Percentage of respirations per minute after treatment in rabbit ChEMBL. 2563773
Reversal type (functional) = 1 Ability of compound for reversal of morphine and analgesia was determined. ChEMBL. 2563773

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.

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