Detailed information for compound 1487699

Basic information

Technical information
  • TDR Targets ID: 1487699
  • Name: (3'S,4'R,5'R,6aR,8S)-5-methyl-2-nitro-3',4'-b is(phenylmethoxy)-5'-(phenylmethoxymethyl)spi ro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodi azepine-8,2'-oxolane]-6,11-dione
  • MW: 663.716 | Formula: C38H37N3O8
  • H donors: 0 H acceptors: 4 LogP: 4.29 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1C(=O)[C@H]2C[C@@]3(CN2C(=O)c2c1ccc(c2)[N+](=O)[O-])O[C@@H]([C@H]([C@@H]3OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
  • InChi: 1S/C38H37N3O8/c1-39-31-18-17-29(41(44)45)19-30(31)36(42)40-25-38(20-32(40)37(39)43)35(48-23-28-15-9-4-10-16-28)34(47-22-27-13-7-3-8-14-27)33(49-38)24-46-21-26-11-5-2-6-12-26/h2-19,32-35H,20-25H2,1H3/t32-,33-,34-,35+,38+/m1/s1
  • InChiKey: ZBGJXQFCLYIPNY-BDUAISQPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3'S,4'R,5'R,6aR,8S)-5-methyl-2-nitro-3',4'-bis(phenylmethoxy)-5'-(phenylmethoxymethyl)spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,2'-tetrahydrofuran]-6,11-dione
  • (3'S,4'R,5'R,6aR,8S)-3',4'-bis(benzyloxy)-5'-(benzyloxymethyl)-5-methyl-2-nitro-spiro[7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-8,2'-tetrahydrofuran]-6,11-quinone

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
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Loa Loa (eye worm) subtilase 0.0207 0.0371 0.0371
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.2945 0.6054 1
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0058 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Loa Loa (eye worm) hypothetical protein 0.4846 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0021 0.0021
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0937 0.1886 0.3095
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Brugia malayi Subtilase family protein 0.0207 0.0371 0.0371
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0207 0.0371 0.8481
Toxoplasma gondii subtilisin SUB12 0.0207 0.0371 1
Plasmodium vivax subtilisin-like protease 2, putative 0.0207 0.0371 1
Brugia malayi neuroendocrine convertase 1 precursor 0.3045 0.6262 0.6262
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0371 0.0584
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Mycobacterium leprae Probable lipase LipE 0.0037 0.0018 0.0176
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0207 0.0371 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.2945 0.6054 0.7511
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0018 0.0485
Plasmodium vivax subtilisin-like protease 1 0.0207 0.0371 1
Trypanosoma cruzi subtilisin peptidase 0.0207 0.0371 1
Mycobacterium leprae Possible secreted protease 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0018 0.0149
Toxoplasma gondii subtilisin SUB11 0.0207 0.0371 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0207 0.0371 0.0353
Loa Loa (eye worm) proprotein convertase 2 0.1144 0.2316 0.2316
Trypanosoma brucei subtilisin peptidase 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Schistosoma mansoni furin-1 (S08 family) 0.2108 0.4316 0.4306
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.002 0.0003
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0207 0.0371 0.0353
Loa Loa (eye worm) hypothetical protein 0.0039 0.0021 0.0021
Leishmania major subtilisin-like serine peptidase 0.0207 0.0371 1
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.002 0.0002
Toxoplasma gondii subtilisin SUB7 0.0207 0.0371 1
Toxoplasma gondii subtilisin SUB2 0.0207 0.0371 1
Brugia malayi beta-lactamase 0.0037 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0018 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0371 0.0584
Onchocerca volvulus 0.0207 0.0371 1
Schistosoma mansoni hypothetical protein 0.0937 0.1886 0.1872
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0207 0.0371 0.8481
Loa Loa (eye worm) beta-lactamase 0.0037 0.0018 0.0018
Brugia malayi beta-lactamase family protein 0.0037 0.0018 0.0018
Toxoplasma gondii subtilisin SUB6 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Brugia malayi celfurPC protein 0.3909 0.8054 0.8054
Plasmodium falciparum subtilisin-like protease 1 0.0207 0.0371 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.0371 0.0371
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0937 0.1886 0.3095
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0207 0.0371 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.002 0.0539
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.2945 0.6054 1
Trichomonas vaginalis hypothetical protein 0.0937 0.1886 0.3095
Echinococcus granulosus furin 0.4846 1 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0058 0.0058
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0018 0.0149
Toxoplasma gondii subtilisin SUB9 0.0207 0.0371 1
Toxoplasma gondii subtilisin SUB10 0.0207 0.0371 1
Plasmodium falciparum subtilisin-like protease 3 0.0207 0.0371 1
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.2945 0.6054 0.6047
Echinococcus multilocularis membrane bound transcription factor site 1 0.0207 0.0371 0.0439
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.002 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0839 0.1683 0.2072
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0207 0.0371 0.0371
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0207 0.0371 1
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0207 0.0371 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0058 0.0058
Mycobacterium tuberculosis Conserved protein 0.0037 0.0018 0.0149
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0018 0.0149
Brugia malayi beta-lactamase family protein 0.0037 0.0018 0.0018
Leishmania major hypothetical protein, conserved 0.0037 0.0018 0.0485
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0937 0.1886 0.3095
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0018 0.0018
Loa Loa (eye worm) endoprotease bli-4 0.4846 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.0021 0.0003
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Brugia malayi proprotein convertase 2 0.3045 0.6262 0.6262
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0058 0.0058
Loa Loa (eye worm) inositol-1 0.0038 0.002 0.002
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.002 0.0539
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Echinococcus multilocularis 0.3909 0.8054 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.4846 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Plasmodium falciparum subtilisin-like protease 2 0.0207 0.0371 1
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.002 0.5
Brugia malayi Inositol-1 0.0038 0.002 0.002
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0207 0.0371 0.0439
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.002 0.0002
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0207 0.0371 0.0353
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0018 0.0149
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0207 0.0371 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.002 0.0539
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Schistosoma mansoni site-1 peptidase (S08 family) 0.0207 0.0371 0.0353
Echinococcus multilocularis Furin 1 0.1144 0.2316 0.286
Plasmodium vivax subtilisin-like serine protease, putative 0.0207 0.0371 1
Schistosoma mansoni inositol monophosphatase 0.0038 0.002 0.0002
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0018 0.0176
Toxoplasma gondii subtilisin SUB4 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Mycobacterium tuberculosis Conserved protein 0.0037 0.0018 0.0149
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Echinococcus granulosus neuroendocrine convertase 2 0.3045 0.6262 0.6255
Toxoplasma gondii subtilisin SUB5 0.0207 0.0371 1
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.002 0.0057
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Mycobacterium tuberculosis Conserved protein 0.0037 0.0018 0.0149
Echinococcus granulosus membrane bound transcription factor site 1 0.0207 0.0371 0.0353
Loa Loa (eye worm) hypothetical protein 0.1901 0.3886 0.3886
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0018 0.0149
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Schistosoma mansoni inositol monophosphatase 0.0038 0.002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0207 0.0371 0.0584
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.1144 0.2316 0.2303
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0207 0.0371 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0018 0.0485
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1144 0.2316 0.3808
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0018 0.0149
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.002 0.0003
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.0435 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0018 0.0485
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0207 0.0371 0.0371
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.002 0.0003
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0207 0.0371 0.8481
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0018 0.0149
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0207 0.0371 1
Echinococcus multilocularis neuroendocrine convertase 2 0.3045 0.6262 0.777
Giardia lamblia High cysteine membrane protein Group 2 0.1801 0.3679 1
Toxoplasma gondii subtilisin SUB8 0.0207 0.0371 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Loa Loa (eye worm) hypothetical protein 0.0037 0.0018 0.0018
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0207 0.0371 0.8481
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0207 0.0371 0.0584
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.002 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Schistosoma mansoni site-1 peptidase (S08 family) 0.0207 0.0371 0.0353
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0018 0.0485
Echinococcus granulosus Furin 1 0.1144 0.2316 0.2303
Trichomonas vaginalis conserved hypothetical protein 0.0937 0.1886 0.3095
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.002 0.0539
Toxoplasma gondii subtilisin SUB1 0.0207 0.0371 1
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0018 0.0485

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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