Detailed information for compound 506158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.53 | Formula: C25H29N5O2
  • H donors: 2 H acceptors: 3 LogP: 2.67 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C[C@@H](C[C@H]2[C@H]1Cc1c(O)[nH]c3c1c2ccc3)C(=O)N1CCN(CC1)c1ccccn1
  • InChi: 1S/C25H29N5O2/c1-28-15-16(25(32)30-11-9-29(10-12-30)22-7-2-3-8-26-22)13-18-17-5-4-6-20-23(17)19(14-21(18)28)24(31)27-20/h2-8,16,18,21,27,31H,9-15H2,1H3/t16-,18-,21-/m1/s1
  • InChiKey: FJTBWSARWMWNOD-HGHGUNKESA-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 Somatostatin receptor 1 Starlite/ChEMBL References
Rattus norvegicus Somatostatin receptor 2 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
Echinococcus granulosus allatostatin A receptor Somatostatin receptor 2   369 aa 336 aa 31.2 %
Echinococcus multilocularis neuropeptide receptor Somatostatin receptor 2   369 aa 318 aa 28.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Somatostatin receptor 2   369 aa 411 aa 19.0 %
Loa Loa (eye worm) hypothetical protein Somatostatin receptor 2   369 aa 315 aa 23.8 %
Brugia malayi GnHR receptor homolog Somatostatin receptor 2   369 aa 349 aa 22.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Somatostatin receptor 1   391 aa 343 aa 26.2 %
Echinococcus granulosus 7tm_1 domain containing protein Somatostatin receptor 2   369 aa 310 aa 20.0 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 303 aa 23.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Somatostatin receptor 2   369 aa 375 aa 25.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Somatostatin receptor 2   369 aa 302 aa 22.2 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 350 aa 24.9 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 402 aa 24.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Somatostatin receptor 2   369 aa 323 aa 22.3 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Somatostatin receptor 1   391 aa 388 aa 20.9 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 331 aa 23.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Somatostatin receptor 2   369 aa 327 aa 29.4 %
Schistosoma japonicum Rhodopsin, putative Somatostatin receptor 2   369 aa 347 aa 25.1 %
Echinococcus multilocularis allatostatin A receptor Somatostatin receptor 2   369 aa 336 aa 31.2 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 369 aa 23.8 %
Schistosoma mansoni adenoreceptor Somatostatin receptor 2   369 aa 299 aa 25.1 %
Echinococcus granulosus neuropeptide receptor Somatostatin receptor 2   369 aa 356 aa 27.0 %
Onchocerca volvulus Phospholipase d-related homolog Somatostatin receptor 1   391 aa 334 aa 21.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Somatostatin receptor 2   369 aa 349 aa 24.1 %
Loa Loa (eye worm) neuropeptide F receptor Somatostatin receptor 2   369 aa 305 aa 24.6 %
Brugia malayi ORL1-like opioid receptor Somatostatin receptor 2   369 aa 340 aa 23.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Somatostatin receptor 2   369 aa 350 aa 21.4 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 323 aa 23.2 %
Brugia malayi putative neuropeptide receptor NPR1 Somatostatin receptor 2   369 aa 313 aa 24.3 %
Schistosoma mansoni neuropeptide F-like receptor Somatostatin receptor 2   369 aa 384 aa 22.1 %
Onchocerca volvulus Somatostatin receptor 2   369 aa 299 aa 26.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Somatostatin receptor 2   369 aa 300 aa 28.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Somatostatin receptor 2   369 aa 349 aa 24.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase eta, putative 0.0044 0.0023 0.1273
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.0131 0.7177
Loa Loa (eye worm) RNA polymerase III 128kD subunit-PA 0.0029 0.0009 0.0514
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0015 0.0842
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0023 0.1273
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.0213 0.0182 0.0182
Loa Loa (eye worm) DNA-directed RNA polymerase 0.0024 0.0005 0.0251
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0015 0.0842
Brugia malayi DNA-directed RNA polymerase, beta subunit family protein 0.0029 0.0009 0.0514
Trypanosoma cruzi DNA-directed RNA polymerase III, putative 0.0029 0.0009 0.0514
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0038 0.207
Mycobacterium leprae N-Acetyl-1-D-myo-Inosityl-2-Amino-2-Deoxy-alpha-D-Glucopyranoside Deacetylase MshB (GlcNAc-Ins deacetylase) 0.6463 0.604 0.5966
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0213 0.0182 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0038 0.0038
Toxoplasma gondii DNA-directed RNA polymerase III RPC2 0.0029 0.0009 0.0421
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0213 0.0182 1
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.0152 0.0124 0.6798
Schistosoma mansoni hypothetical protein 0.0165 0.0137 0.7503
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 1.0688 1 1
Entamoeba histolytica N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase, putative 0.0213 0.0182 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0015 0.0842
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0023 0.1273
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 1.0688 1 1
Giardia lamblia Glucosamine-6-phosphate isomerase, putative 0.0213 0.0182 1
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.0136 0.011 0.011
Trypanosoma cruzi DNA polymerase eta, putative 0.0031 0.0011 0.0608
Giardia lamblia DNA-directed RNA polymerase RPB2 0.0029 0.0009 0.0514
Chlamydia trachomatis DNA-directed RNA polymerase subunit beta 0.0558 0.0505 0.5
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0029 0.0009 0.0514
Entamoeba histolytica glucosamine-6-phosphate isomerase, putative 0.0213 0.0182 1
Plasmodium falciparum DNA-directed RNA polymerase III subunit RPC2, putative 0.0029 0.0009 0.0421
Leishmania major DNA polymerase eta, putative 0.0044 0.0023 0.1273
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0038 0.207
Echinococcus multilocularis geminin 0.0165 0.0137 0.7503
Trypanosoma cruzi N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative 0.0213 0.0182 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 1.0688 1 1
Entamoeba histolytica DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide, putative 0.0029 0.0009 0.0514
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0038 0.0038
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0688 1 1
Schistosoma mansoni DNA-directed rna polymerase II subunit 0.0029 0.0009 0.0514
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0015 0.0842
Schistosoma mansoni DNA polymerase eta 0.0044 0.0023 0.1273
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0038 0.207
Trypanosoma brucei DNA-directed RNA polymerase III, putative 0.0029 0.0009 0.0514
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0015 0.0842
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0015 0.0752
Plasmodium falciparum DNA-directed RNA polymerase II subunit RPB2, putative 0.0029 0.0009 0.0421
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0213 0.0182 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0213 0.0182 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0015 0.0842
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.0558 0.0505 0.0505
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0015 0.0842
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0688 1 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0015 0.0842
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0021 0.0002 0.0097
Echinococcus multilocularis dna polymerase eta 0.0044 0.0023 0.1273
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0038 0.0038
Leishmania major RNA polymerase I second largest subunit, putative 0.0021 0.0002 0.0097
Plasmodium falciparum N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0213 0.0182 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0213 0.0182 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 1.0688 1 1
Echinococcus granulosus DNA directed RNA polymerase III subunit RPC2 0.0029 0.0009 0.0514
Plasmodium vivax N-acetylglucosaminylphosphatidylinositol deacetylase, putative 0.0213 0.0182 1
Mycobacterium ulcerans N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB 0.6463 0.604 0.604
Plasmodium vivax DNA-directed RNA polymerase III subunit, putative 0.0029 0.0009 0.0421
Entamoeba histolytica DNA-directed RNA polymerase subunit, putative 0.0029 0.0009 0.0514
Plasmodium vivax DNA-directed RNA polymerase II subunit RPB2, putative 0.0029 0.0009 0.0421
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.0558 0.0505 0.0329
Schistosoma mansoni alpha-glucosidase 0.0136 0.011 0.6043
Leishmania major DNA polymerase eta, putative 0.0031 0.0011 0.0608
Echinococcus granulosus lysosomal alpha glucosidase 0.0158 0.0131 0.7177
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0038 0.1992
Loa Loa (eye worm) DNA-directed RNA polymerase II second largest subunit 0.0029 0.0009 0.0514
Mycobacterium tuberculosis Conserved hypothetical protein 0.0213 0.0182 0.0182
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0688 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0015 0.0842
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0213 0.0182 1
Schistosoma mansoni alpha glucosidase 0.0035 0.0015 0.0842
Trypanosoma brucei RNA polymerase I second largest subunit 0.0021 0.0002 0.0097
Trypanosoma brucei glucosidase, putative 0.0035 0.0015 0.0842
Onchocerca volvulus 0.0092 0.0068 0.5
Trypanosoma cruzi RNA polymerase I second largest subunit, putative 0.0021 0.0002 0.0097
Trichomonas vaginalis DNA-directed RNA polymerase III subunit, putative 0.0029 0.0009 0.0514
Leishmania major DNA-directed RNA polymerase polypeptide, putative 0.0029 0.0009 0.0514
Echinococcus multilocularis lysosomal alpha glucosidase 0.0158 0.0131 0.7177
Toxoplasma gondii N-acetylglucosaminylphosphatidylinositol deacetylase 0.0213 0.0182 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0015 0.0842
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0688 1 1
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.0558 0.0505 0.5
Entamoeba histolytica DNA-directed RNA polymerase subunit, putative 0.0029 0.0009 0.0514
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0.0011 0.0516
Trypanosoma brucei DNA-directed RNA polymerase II subunit 2, putative 0.0029 0.0009 0.0514
Schistosoma mansoni DNA-directed RNA polymerase III subunit 0.0029 0.0009 0.0514
Echinococcus multilocularis DNA directed RNA polymerase I subunit RPA2 0.0029 0.0009 0.0514
Echinococcus granulosus geminin 0.0165 0.0137 0.7503
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0015 0.0842
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0015 0.0842
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0158 0.0131 0.7177
Trypanosoma brucei N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase 0.0213 0.0182 1
Schistosoma mansoni hypothetical protein 0.0165 0.0137 0.7503
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.0029 0.0009 0.0514
Trypanosoma cruzi DNA-directed RNA polymerase II subunit 2, putative 0.0019 0 0.0013
Trichomonas vaginalis DNA-directed RNA polymerase I subunit, putative 0.0029 0.0009 0.0514
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0015 0.0842
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0015 0.0842
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0038 0.0038
Echinococcus granulosus DNA directed RNA polymerase I subunit RPA2 0.0029 0.0009 0.0514
Echinococcus granulosus dna polymerase eta 0.0044 0.0023 0.1273
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0015 0.0842
Toxoplasma gondii DNA-directed RNA polymerase II RPB2 0.0029 0.0009 0.0421
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0038 0.207
Echinococcus granulosus DNA directed RNA polymerase II subunit RPB2 0.0029 0.0009 0.0514
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0015 0.0842
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.0558 0.0505 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0015 0.0842
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0213 0.0182 1
Brugia malayi DNA-directed RNA polymerase III subunit 127.6 kDa polypeptide 0.0029 0.0009 0.0514
Leishmania major N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase 0.0213 0.0182 1
Brugia malayi DNA-directed RNA polymerase II second largest subunit, putative 0.0029 0.0009 0.0514
Loa Loa (eye worm) hypothetical protein 0.0044 0.0023 0.1273
Echinococcus multilocularis DNA directed RNA polymerase II subunit RPB2 0.0029 0.0009 0.0514
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0038 0.207
Giardia lamblia DNA-directed RNA polymerase subunit B 0.0029 0.0009 0.0514
Brugia malayi Glycosyl hydrolases family 31 protein 0.0158 0.0131 0.7177
Echinococcus multilocularis DNA directed RNA polymerase III subunit RPC2 0.0029 0.0009 0.0514
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0015 0.0842
Schistosoma mansoni alpha-glucosidase 0.0136 0.011 0.6043
Schistosoma mansoni DNA-directed RNA polymerase I subunit 0.0021 0.0002 0.0097
Mycobacterium tuberculosis N-acetyl-1-D-myo-inosityl-2-amino-2-deoxy-alpha-D-glucopyranoside deacetylase MshB (GlcNAc-Ins deacetylase) 0.6463 0.604 0.604

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 5.07 Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex ChEMBL. 18162395
Kd (binding) = 6.62 Displacement of [125I]SRIF14 from sst1 receptor in rat cortex ChEMBL. 18162395
pKd (binding) = 5.07 Displacement of [125I][Tyr3]octreotide from sst2 receptor in rat cortex ChEMBL. 18162395
pKd (binding) = 6.62 Displacement of [125I]SRIF14 from sst1 receptor in rat cortex ChEMBL. 18162395

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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