Detailed information for compound 151451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.692 | Formula: C31H34N4O2S
  • H donors: 2 H acceptors: 2 LogP: 4.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCC[C@H]1C[C@H]2N(C1)C(=O)[C@H](SCCN(C2=O)Cc1cccc2c1cccc2)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C31H34N4O2S/c32-13-12-21-16-28-30(36)34(20-23-8-5-7-22-6-1-2-9-25(22)23)14-15-38-29(31(37)35(28)19-21)17-24-18-33-27-11-4-3-10-26(24)27/h1-11,18,21,28-29,33H,12-17,19-20,32H2/t21-,28+,29+/m0/s1
  • InChiKey: APFSLJDYUSYXHY-HUXLMHJOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0091 0.2379 0.2905
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0494 0.0494
Brugia malayi Phospholipase A2 family protein 0.0275 0.819 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.5987 0.7311
Loa Loa (eye worm) hypothetical protein 0.0031 0.0494 0.0604
Loa Loa (eye worm) RNA binding protein 0.0063 0.1497 0.1828
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Schistosoma mansoni hypothetical protein 0.0031 0.0494 0.0494
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.0704 0.1818
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0704 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0704 0.0704
Leishmania major DNA polymerase eta, putative 0.0038 0.0704 1
Brugia malayi TAR-binding protein 0.0063 0.1497 0.1828
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0494 0.0604
Echinococcus multilocularis GPCR, family 2 0.0031 0.0494 0.0494
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0704 0.0704
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0091 0.2379 0.2905
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1916 1
Trypanosoma brucei unspecified product 0.0026 0.0333 0.4727
Schistosoma mansoni hypothetical protein 0.0068 0.1639 0.1639
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Onchocerca volvulus 0.0091 0.2379 0.2505
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0704 0.0859
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1916 0.1916
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0704 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Trichomonas vaginalis set domain proteins, putative 0.0234 0.6883 0.7987
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0704 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0437 0.2284
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0494 0.0494
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0704 0.0704
Schistosoma mansoni hypothetical protein 0.0031 0.0494 0.0494
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.3825
Echinococcus granulosus dna polymerase eta 0.0038 0.0704 0.0704
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0704 0.0859
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.3871 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.3871 1
Schistosoma mansoni DNA polymerase eta 0.0038 0.0704 0.0704
Loa Loa (eye worm) hypothetical protein 0.0091 0.2379 0.2905
Onchocerca volvulus Phospholipase A2 homolog 0.0275 0.819 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0437 0.2284
Echinococcus granulosus tar DNA binding protein 0.0063 0.1497 0.1497
Brugia malayi ShTK domain containing protein 0.0091 0.2379 0.2905
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1497 0.1497
Onchocerca volvulus 0.0234 0.6883 0.8314
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.1086 0.2806
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.3825
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.2379 0.2905
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.1086 0.2118
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0091 0.2379 0.2905
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0704 0.0704
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1916 0.1916
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Toxoplasma gondii hypothetical protein 0.0026 0.0338 0.1762
Brugia malayi Pre-SET motif family protein 0.0205 0.5987 0.7311
Echinococcus multilocularis geminin 0.0333 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1916 0.4465
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0437 0.0437
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0494 0.0604
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.0437
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0704 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0704 0.1818
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0704 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0338 0.1762
Echinococcus granulosus dna polymerase kappa 0.0038 0.0704 0.0704
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1916 1
Schistosoma mansoni hypothetical protein 0.0031 0.0494 0.0494
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.2625 0.3206
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0338 0.1762
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0333 0.4727
Trypanosoma brucei unspecified product 0.0038 0.0704 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0494 0.0494
Trypanosoma brucei unspecified product 0.0026 0.0333 0.4727
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0494 0.0604
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.3871 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.819 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1916 1
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1639 0.2001
Echinococcus granulosus peptidase Clp S14 family 0.005 0.1086 0.1086
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.1086 0.1086
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.0704 1
Leishmania major DNA polymerase kappa, putative 0.0038 0.0704 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.2379 0.2905
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.0437
Onchocerca volvulus 0.0091 0.2379 0.2505
Schistosoma mansoni hypothetical protein 0.0333 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0437 0.0437
Onchocerca volvulus Phospholipase A2 homolog 0.0275 0.819 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.844 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0437 0.0437
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.1086 0.2806
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.2625 0.3206
Onchocerca volvulus 0.0091 0.2379 0.2505
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0437 0.0437
Schistosoma mansoni hypothetical protein 0.0333 1 1
Onchocerca volvulus 0.0091 0.2379 0.2505
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0333 0.4727
Loa Loa (eye worm) ShTK domain-containing protein 0.0091 0.2379 0.2905
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.0437
Schistosoma mansoni tyrosinase precursor 0.0091 0.2379 0.2379
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.1497 0.1828
Brugia malayi Common central domain of tyrosinase family protein 0.0091 0.2379 0.2905
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1497 0.1497
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0704 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.2625 0.3206
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0494 0.0494
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0704 0.0704
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0704 0.0859
Loa Loa (eye worm) hypothetical protein 0.0076 0.1916 0.2339
Echinococcus multilocularis tar DNA binding protein 0.0063 0.1497 0.1497
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0283 0.844 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1497 0.1497
Brugia malayi Probable ClpP-like protease 0.0076 0.1916 0.2339
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1497 0.1497
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1639 0.2001
Brugia malayi Pre-SET motif family protein 0.0029 0.0437 0.0534
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0704 1
Treponema pallidum fructose-bisphosphate aldolase 0.0283 0.844 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0437 0.0534
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0091 0.2379 0.2905
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0333 0.4727
Loa Loa (eye worm) hypothetical protein 0.0275 0.819 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.1497 0.1497
Loa Loa (eye worm) hypothetical protein 0.0038 0.0704 0.0859
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0403 0.0403
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.2625 0.3206
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.1497 0.1828
Trypanosoma brucei DNA polymerase eta, putative 0.0038 0.0704 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.1497 0.1828
Echinococcus multilocularis dna polymerase eta 0.0038 0.0704 0.0704
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1916 0.1916
Schistosoma mansoni tyrosinase precursor 0.0091 0.2379 0.2379
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0283 0.844 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.0704 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0494 0.0494
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1916 0.1948
Echinococcus granulosus GPCR family 2 0.0031 0.0494 0.0494
Loa Loa (eye worm) tyrosinase 1 0.0091 0.2379 0.2905
Giardia lamblia Fructose-bisphosphate aldolase 0.0283 0.844 1
Brugia malayi RNA binding protein 0.0063 0.1497 0.1828
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.0704 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 16 % Inhibition of somatostatin binding to sst3 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 16 % Inhibition of somatostatin binding to sst3 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 17 % Inhibition of somatostatin binding to sst4 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 17 % Inhibition of somatostatin binding to sst4 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 20 % Inhibition of somatostatin binding to sst2 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 20 % Inhibition of somatostatin binding to sst2 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 28 % Inhibition of somatostatin binding to sst1 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 28 % Inhibition of somatostatin binding to sst1 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 50 % Inhibition of somatostatin binding to sst5 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079
Inhibition (binding) = 50 % Inhibition of somatostatin binding to sst5 receptor at 1 uM in radioligand binding assay ([125I]-Tyr11-SRIF) in membranes from CHO-K1 cells ChEMBL. 11133079

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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