Detailed information for compound 460282

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.559 | Formula: C26H33N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)C1(CCCc2c1ccc(c2)OC)N(C(=O)c1cccnc1)CC(C)(C)C
  • InChi: 1S/C26H33N3O3/c1-6-14-28-24(31)26(13-7-9-19-16-21(32-5)11-12-22(19)26)29(18-25(2,3)4)23(30)20-10-8-15-27-17-20/h6,8,10-12,15-17H,1,7,9,13-14,18H2,2-5H3,(H,28,31)
  • InChiKey: YCCGKLMXLLZRMB-UHFFFAOYSA-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
Schistosoma mansoni hypothetical protein 0.0092 0.1735 0.1735
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0363 0.0363
Trypanosoma cruzi oligopeptidase b 0.0078 0.1324 0.3395
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.004 0.0244 0.0244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0363 0.0363
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0363 0.0363
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0078 0.1324 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0126 0.27 0.7487
Brugia malayi prolyl oligopeptidase family protein 0.0126 0.27 0.2985
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0126 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.0092 0.1735 0.1918
Schistosoma mansoni P2X receptor subunit 0.0066 0.0981 0.0981
Loa Loa (eye worm) hypothetical protein 0.0156 0.3545 0.392
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0156 0.3545 0.3545
Entamoeba histolytica prolyl oligopeptidase family protein 0.004 0.0244 0.5
Leishmania major oligopeptidase b 0.0078 0.1324 0.3395
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0363 0.0363
Toxoplasma gondii prolyl endopeptidase 0.0156 0.3545 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0078 0.1324 0.3395
Giardia lamblia Alanyl dipeptidyl peptidase 0.004 0.0244 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0244 0.027
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0092 0.1735 0.1735
Loa Loa (eye worm) transcription factor SMAD2 0.0251 0.6242 0.6902
Schistosoma mansoni P2X receptor subunit 0.0066 0.0981 0.0981
Trypanosoma brucei prolyl endopeptidase 0.0156 0.3545 1
Toxoplasma gondii hypothetical protein 0.004 0.0244 0.0184
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0078 0.1324 0.1957
Trypanosoma cruzi prolyl endopeptidase 0.0156 0.3545 1
Mycobacterium tuberculosis Probable peptidase 0.0078 0.1324 0.1957
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.004 0.0244 0.0184
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0126 0.27 0.7487
Echinococcus granulosus inhibitor of apoptosis protein 0.0092 0.1735 0.1735
Entamoeba histolytica prolyl oligopeptidase family protein 0.004 0.0244 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.004 0.0244 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.004 0.0244 0.0113
Brugia malayi hypothetical protein 0.0237 0.5865 0.6485
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0092 0.1735 0.1735
Schistosoma mansoni hypothetical protein 0.0048 0.048 0.048
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0349 0.9044 0.9044
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0182 0.0201
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Brugia malayi prolyl oligopeptidase family protein 0.0349 0.9044 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0126 0.27 0.27
Entamoeba histolytica hypothetical protein, conserved 0.004 0.0244 0.5
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0156 0.3545 1
Loa Loa (eye worm) beta-lactamase 0.0038 0.0182 0.0201
Onchocerca volvulus 0.0048 0.048 0.0336
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0116 0.24 0.3803
Plasmodium falciparum peptidase, putative 0.004 0.0244 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0363 0.0402
Trichomonas vaginalis set domain proteins, putative 0.023 0.5644 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0182 0.0182
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0243 0.6015 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0244 0.027
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0182 0.0182
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0981 0.0981
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0382 1 1
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0078 0.1324 0.3395
Echinococcus granulosus prolyl endopeptidase 0.0156 0.3545 0.3545
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0382 1 1
Schistosoma mansoni hypothetical protein 0.0068 0.1045 0.1045
Onchocerca volvulus 0.0092 0.1735 0.1752
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0244 0.0184
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0981 0.0981
Echinococcus multilocularis prolyl endopeptidase 0.0156 0.3545 0.3545
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0126 0.27 0.27
Schistosoma mansoni P2X receptor subunit 0.0066 0.0981 0.0981
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1945 0.2151
Onchocerca volvulus Deterin homolog 0.0092 0.1735 0.1752
Entamoeba histolytica dipeptidyl-peptidase, putative 0.004 0.0244 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0182 0.0182
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0981 0.0981
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.5865 0.5865
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0244 0.0113
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0078 0.1324 0.3395
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0244 0.0184
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.004 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Brugia malayi MH2 domain containing protein 0.0251 0.6242 0.6902
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0182 0.0182
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0078 0.1324 0.3395
Echinococcus multilocularis acylamino acid releasing enzyme 0.004 0.0244 0.0244
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0078 0.1324 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.004 0.0244 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.1945 0.2151
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.004 0.0244 0.0113
Loa Loa (eye worm) MH2 domain-containing protein 0.0251 0.6242 0.6902
Echinococcus granulosus p2X purinoceptor 4 0.0066 0.0981 0.0981
Onchocerca volvulus 0.023 0.5644 0.6164
Loa Loa (eye worm) hypothetical protein 0.0068 0.1045 0.1155
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0126 0.27 0.7487
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0126 0.27 0.7487
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0182 0.0201
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0263 0.6597 0.6597
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0981 0.0981
Echinococcus multilocularis p2X purinoceptor 4 0.0066 0.0981 0.0981
Schistosoma mansoni survival motor neuron protein 0.0048 0.048 0.048
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0092 0.1735 0.1918
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1945 0.2151
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0363 0.0363
Brugia malayi hypothetical protein 0.0086 0.1555 0.172
Loa Loa (eye worm) subtilase 0.0263 0.6597 0.7295
Schistosoma mansoni P2X receptor subunit 0.0066 0.0981 0.0981
Plasmodium vivax hypothetical protein, conserved 0.004 0.0244 1
Brugia malayi prolyl oligopeptidase family protein 0.0156 0.3545 0.392
Entamoeba histolytica dipeptidyl-peptidase, putative 0.004 0.0244 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0126 0.27 0.7487
Brugia malayi prolyl oligopeptidase family protein 0.004 0.0244 0.027
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0098 0.1907 0.1907
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.5865 0.5865
Brugia malayi Pre-SET motif family protein 0.0202 0.4849 0.5362
Echinococcus multilocularis inhibitor of apoptosis protein 0.0092 0.1735 0.1735
Echinococcus granulosus acylamino acid releasing enzyme 0.004 0.0244 0.0244
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0349 0.9044 0.9044
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0349 0.9044 0.9044
Brugia malayi beta-lactamase 0.0038 0.0182 0.0201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0363 0.0363
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0092 0.1735 0.1918
Brugia malayi Subtilase family protein 0.0263 0.6597 0.7295
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0363 0.0363
Loa Loa (eye worm) prolyl oligopeptidase 0.004 0.0244 0.027
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Loa Loa (eye worm) hypothetical protein 0.0092 0.1735 0.1918
Onchocerca volvulus Prolyl endopeptidase homolog 0.0156 0.3545 0.3795
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.4849 0.5362
Schistosoma mansoni inhibitor of apoptosis protein 0.0092 0.1735 0.1735
Brugia malayi beta-lactamase family protein 0.0038 0.0182 0.0201
Loa Loa (eye worm) prolyl oligopeptidase 0.0349 0.9044 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0156 0.3545 0.3545
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.048 0.053
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0092 0.1735 0.1735
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0349 0.9044 1
Trypanosoma brucei oligopeptidase b 0.0078 0.1324 0.3395
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0363 0.0402
Brugia malayi prolyl oligopeptidase family protein 0.004 0.0244 0.027
Loa Loa (eye worm) hypothetical protein 0.0038 0.0182 0.0201
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0078 0.1324 0.3395
Loa Loa (eye worm) hypothetical protein 0.0086 0.1555 0.172
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.004 0.0244 0.0184
Loa Loa (eye worm) hypothetical protein 0.0237 0.5865 0.6485
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0126 0.27 0.7487
Brugia malayi beta-lactamase family protein 0.0038 0.0182 0.0201
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1045 0.1155
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1945 0.2151
Trypanosoma cruzi oligopeptidase b 0.0078 0.1324 0.3395
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0098 0.1907 0.1907

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 72 % Antimycobacterial activity against Mycobacterium tuberculosis at 12.5 ug/ml ChEMBL. 17720495
GI (functional) = 72 % Antimycobacterial activity against Mycobacterium tuberculosis at 12.5 ug/ml ChEMBL. 17720495

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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