Detailed information for compound 1113538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.688 | Formula: C31H42F2N4O2
  • H donors: 0 H acceptors: 2 LogP: 5.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cn1)C[C@@H](CN1C[C@@H]2CCCC[C@@H]2[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)F)F)C
  • InChi: 1S/C31H42F2N4O2/c1-3-39-30-11-8-23(18-34-30)16-22(2)19-35-20-24-6-4-5-7-26(24)27(21-35)31(38)37-14-12-36(13-15-37)25-9-10-28(32)29(33)17-25/h8-11,17-18,22,24,26-27H,3-7,12-16,19-21H2,1-2H3/t22-,24-,26-,27+/m0/s1
  • InChiKey: MZEIROPEHDVJSM-DAANFHMWSA-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
Homo sapiens somatostatin receptor 1 Starlite/ChEMBL References
Homo sapiens somatostatin receptor 3 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 pyroglutamylated rfamide peptide receptor somatostatin receptor 1 391 aa 368 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0652 0.059
Loa Loa (eye worm) hypothetical protein 0.005 0.08 0.0798
Echinococcus multilocularis importin subunit beta 1 0.003 0.0181 0.0117
Brugia malayi hypothetical protein 0.0036 0.037 0.0506
Echinococcus multilocularis snurportin 1 0.0323 0.9457 0.9454
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0359 0.8133
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0038 0.0442 0.183
Onchocerca volvulus 0.0036 0.0359 0.4
Brugia malayi Importin beta-1 subunit 0.003 0.0181 0.0193
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0359 0.0313
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.1603 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.037 0.0307
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0652 0.0973
Toxoplasma gondii LsmAD domain-containing protein 0.0075 0.1603 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.3141 0.3286
Mycobacterium leprae Probable lipase LipE 0.0036 0.0359 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0359 0.8133
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0652 0.0625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0652 0.0625
Loa Loa (eye worm) hypothetical protein 0.003 0.0181 0.014
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0442 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0652 0.059
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0359 0.0313
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0038 0.0442 0.2754
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.1485 0.1429
Brugia malayi beta-lactamase family protein 0.0036 0.0359 0.0488
Loa Loa (eye worm) RNA binding protein 0.0124 0.3141 0.3286
Leishmania major hypothetical protein, conserved 0.0075 0.1603 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.037 0.0325
Echinococcus granulosus tar DNA binding protein 0.0124 0.3141 0.3096
Echinococcus granulosus snurportin 1 0.0323 0.9457 0.9454
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0038 0.0442 0.5
Leishmania major hypothetical protein, conserved 0.0036 0.0359 0.224
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0442 0.183
Brugia malayi beta-lactamase 0.0036 0.0359 0.0488
Brugia malayi Fli-1 protein 0.0217 0.6092 1
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.1485 0.1429
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.037 0.0307
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0038 0.0442 0.0379
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0359 0.0488
Trypanosoma brucei PAB1-binding protein , putative 0.0075 0.1603 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0038 0.0442 0.0379
Loa Loa (eye worm) hypothetical protein 0.0027 0.0065 0.0016
Onchocerca volvulus 0.0036 0.0359 0.4
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0359 0.8133
Brugia malayi RNA, U transporter 1 0.0086 0.1949 0.3126
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.1603 1
Toxoplasma gondii ABC1 family protein 0.0036 0.0359 0.1251
Brugia malayi RNA binding protein 0.0124 0.3141 0.5104
Schistosoma mansoni ap endonuclease 0.0038 0.0442 0.0401
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0359 0.8133
Brugia malayi Ets-domain containing protein 0.0071 0.1485 0.2356
Entamoeba histolytica hypothetical protein 0.0036 0.037 0.8382
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0652 0.059
Toxoplasma gondii exonuclease III APE 0.0038 0.0442 0.183
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0038 0.0442 0.0416
Treponema pallidum exodeoxyribonuclease (exoA) 0.0038 0.0442 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0065 0.0016
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3141 0.3275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0652 0.059
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0038 0.0442 0.183
Schistosoma mansoni ap endonuclease 0.0038 0.0442 0.0401
Loa Loa (eye worm) TAR-binding protein 0.0124 0.3141 0.3286
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0652 0.064
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0359 0.1251
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3141 0.3275
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0038 0.0442 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Onchocerca volvulus 0.0036 0.0359 0.4
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0038 0.0442 0.2754
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0359 0.0296
Echinococcus multilocularis tar DNA binding protein 0.0124 0.3141 0.3096
Schistosoma mansoni cellular tumor antigen P53 0.005 0.08 0.0782
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3141 0.3275
Schistosoma mansoni hypothetical protein 0.0034 0.029 0.024
Plasmodium vivax ataxin-2 like protein, putative 0.0075 0.1603 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.1603 1
Schistosoma mansoni gabp alpha 0.0071 0.1485 0.1512
Brugia malayi hypothetical protein 0.0075 0.1603 0.2552
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Entamoeba histolytica hypothetical protein 0.0036 0.037 0.8382
Loa Loa (eye worm) hypothetical protein 0.0075 0.1603 0.1651
Echinococcus granulosus importin subunit beta 1 0.003 0.0181 0.0117
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0038 0.0442 0.0135
Trichomonas vaginalis ap endonuclease, putative 0.0038 0.0442 1
Schistosoma mansoni hypothetical protein 0.0323 0.9457 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.1157 0.1177
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0359 0.0329
Loa Loa (eye worm) fli-1 protein 0.0217 0.6092 0.6423
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.3141 0.5104
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0652 0.0625
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0359 0.1251
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.1603 1
Schistosoma mansoni hypothetical protein 0.0036 0.037 0.0325
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3141 0.3275
Entamoeba histolytica hypothetical protein 0.0036 0.037 0.8382
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0359 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0038 0.0442 0.0624
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.029 0.0227
Brugia malayi beta-lactamase family protein 0.0036 0.0359 0.0488
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.6484 1
Echinococcus multilocularis tumor protein p63 0.034 1 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0065 0.0016
Entamoeba histolytica hypothetical protein 0.0036 0.037 0.8382
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0038 0.0442 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0359 0.224
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.029 0.0227
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0323 0.9457 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Schistosoma mansoni ets-related 0.0217 0.6092 0.6417
Brugia malayi TAR-binding protein 0.0124 0.3141 0.5104
Onchocerca volvulus 0.005 0.08 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0359 0.8133
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0359 0.224
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.1485 0.1526
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0359 0.0296
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0038 0.0442 0.2754
Trichomonas vaginalis esterase, putative 0.0036 0.0359 0.8133
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0038 0.0442 1
Brugia malayi hypothetical protein 0.0048 0.0759 0.1152
Schistosoma mansoni importin beta-1 0.003 0.0181 0.0124
Brugia malayi Ets-domain containing protein 0.0071 0.1485 0.2356
Loa Loa (eye worm) hypothetical protein 0.0036 0.0359 0.0329
Schistosoma mansoni tar DNA-binding protein 0.0124 0.3141 0.3275
Loa Loa (eye worm) beta-lactamase 0.0036 0.0359 0.0329

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 5.63 Binding affinity to human SST1 receptor ChEMBL. 20137944
Kd (binding) = 7.85 Binding affinity to human SST3 receptor ChEMBL. 20137944

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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