Detailed information for compound 105630

Basic information

Technical information
  • TDR Targets ID: 105630
  • Name: (4-nitrophenyl)methyl (6S,6aS)-6-hydroxy-2-me thoxy-11-oxo-3-phenylmethoxy-6a,7,8,9-tetrahy dro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-ca rboxylate
  • MW: 533.529 | Formula: C28H27N3O8
  • H donors: 1 H acceptors: 5 LogP: 4.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2C(=O)N3CCC[C@H]3[C@@H](N(c2cc1OCc1ccccc1)C(=O)OCc1ccc(cc1)[N+](=O)[O-])O
  • InChi: 1S/C28H27N3O8/c1-37-24-14-21-23(15-25(24)38-16-18-6-3-2-4-7-18)30(27(33)22-8-5-13-29(22)26(21)32)28(34)39-17-19-9-11-20(12-10-19)31(35)36/h2-4,6-7,9-12,14-15,22,27,33H,5,8,13,16-17H2,1H3/t22-,27-/m0/s1
  • InChiKey: VOKIQLVXBJYCQF-CUNXSJBXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-nitrophenyl)methyl (6S,6aS)-3-benzyloxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
  • (6S,6aS)-3-benzyloxy-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (4-nitrophenyl)methyl ester
  • (6S,6aS)-3-benzoxy-6-hydroxy-11-keto-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (4-nitrobenzyl) ester
  • (4-nitrophenyl)methyl (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-(phenylmethoxy)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
  • (6S,6aS)-6-hydroxy-2-methoxy-11-oxo-3-(phenylmethoxy)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (4-nitrophenyl)methyl ester
  • (6S,6aS)-3-(benzyloxy)-6-hydroxy-11-keto-2-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid (4-nitrobenzyl) ester

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 0.0127 0.0164 0.5
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Schistosoma mansoni fibrocystin l 0.0127 0.0164 0.0326
Schistosoma mansoni plexin 0.0391 0.2488 0.4937
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0147 0.0335 0.0335
Schistosoma mansoni hypothetical protein 0.0391 0.2488 0.4937
Onchocerca volvulus 0.03 0.1686 0.0256
Brugia malayi hypothetical protein 0.029 0.1598 0.2392
Echinococcus multilocularis exocyst complex component 2 0.0127 0.0164 0.0156
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0147 0.0335 0.0437
Brugia malayi Immunoglobulin I-set domain containing protein 0.0453 0.3034 0.4788
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Echinococcus granulosus epidermal growth factor receptor 0.0217 0.0956 0.0956
Schistosoma mansoni hypothetical protein 0.0127 0.0164 0.0326
Onchocerca volvulus 0.0681 0.504 1
Schistosoma mansoni tyrosine kinase 0.0172 0.0563 0.1117
Echinococcus granulosus semaphorin 1A 0.029 0.1598 0.1598
Echinococcus multilocularis epidermal growth factor receptor 0.0367 0.2276 0.3625
Loa Loa (eye worm) hypothetical protein 0.0127 0.0164 0.0267
Loa Loa (eye worm) hypothetical protein 0.0116 0.0069 0.0113
Brugia malayi Protein kinase domain containing protein 0.0147 0.0335 0.0285
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Echinococcus granulosus exocyst complex component 2 0.0127 0.0164 0.0164
Echinococcus multilocularis plexin a4 0.0808 0.6158 1
Brugia malayi Sema domain containing protein 0.029 0.1598 0.2392
Onchocerca volvulus Tyrosine kinase homolog 0.0353 0.2149 0.1602
Entamoeba histolytica protein kinase domain containing protein 0.0172 0.0558 1
Entamoeba histolytica tyrosin kinase, putative 0.0172 0.0558 1
Echinococcus multilocularis transcription factor collier 0.0127 0.0164 0.0156
Schistosoma mansoni tyrosine kinase 0.0147 0.0335 0.0665
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Loa Loa (eye worm) sema domain-containing protein 0.029 0.1598 0.2595
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Loa Loa (eye worm) sema domain-containing protein 0.029 0.1598 0.2595
Schistosoma mansoni tyrosine kinase 0.0172 0.0563 0.1117
Echinococcus granulosus roundabout 2 0.0116 0.0069 0.0069
Echinococcus granulosus transcription factor collier 0.0127 0.0164 0.0164
Brugia malayi Furin-like cysteine rich region family protein 0.0367 0.2276 0.3524
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Loa Loa (eye worm) hypothetical protein 0.0127 0.0164 0.0267
Schistosoma mansoni hypothetical protein 0.029 0.1598 0.3171
Loa Loa (eye worm) TK/EGFR protein kinase 0.0367 0.2276 0.3697
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Loa Loa (eye worm) plexin A 0.0808 0.6158 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0127 0.0164 0.5
Schistosoma mansoni tyrosine kinase 0.0147 0.0335 0.0665
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Brugia malayi Sema domain containing protein 0.029 0.1598 0.2392
Echinococcus multilocularis epidermal growth factor receptor 0.0217 0.0956 0.1457
Loa Loa (eye worm) hypothetical protein 0.0127 0.0164 0.0267
Loa Loa (eye worm) hypothetical protein 0.0127 0.0164 0.0267
Brugia malayi Plexin repeat family protein 0.0681 0.504 0.8135
Brugia malayi plexin A 0.0808 0.6158 1
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0127 0.0164 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0069 0.0113
Echinococcus multilocularis hypothetical protein 0.029 0.1598 0.2511
Echinococcus granulosus plexin a4 0.0808 0.6158 0.6158
Loa Loa (eye worm) TK/INSR protein kinase 0.0147 0.0335 0.0544
Schistosoma mansoni tyrosine kinase 0.0172 0.0563 0.1117
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0127 0.0164 0.5
Schistosoma mansoni tyrosine kinase 0.0367 0.2276 0.4517
Schistosoma mansoni tyrosine kinase 0.0217 0.0956 0.1898
Schistosoma mansoni semaphorin 5-related 0.029 0.1598 0.3171
Schistosoma mansoni hypothetical protein 0.029 0.1598 0.3171
Schistosoma mansoni tyrosine kinase 0.0217 0.0956 0.1898
Echinococcus multilocularis semaphorin 5B 0.029 0.1598 0.2511
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0127 0.0164 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0217 0.0956 0.0956
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0127 0.0164 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0453 0.3034 0.4927
Trichomonas vaginalis conserved hypothetical protein 0.0127 0.0164 0.5
Echinococcus granulosus semaphorin 5B 0.029 0.1598 0.1598
Loa Loa (eye worm) hypothetical protein 0.029 0.1598 0.2595
Schistosoma mansoni hypothetical protein 0.0127 0.0164 0.0326
Loa Loa (eye worm) hypothetical protein 0.0391 0.2488 0.404
Echinococcus granulosus insulin receptor 0.0147 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.0681 0.504 0.8184
Echinococcus multilocularis insulin receptor 0.0147 0.0335 0.0437
Echinococcus granulosus epidermal growth factor receptor 0.0367 0.2276 0.2276
Schistosoma mansoni plexin 0.0681 0.504 1
Brugia malayi hypothetical protein 0.029 0.1598 0.2392

Activities

Activity type Activity value Assay description Source Reference
Activation Factor (functional) > 100 The compound was evaluated for Activation Factor ChEMBL. 10999476
IC50 (functional) = 0.008 uM Parent PDB tested for the cytotoxicity in LS174T cells ChEMBL. 10999476
IC50 (functional) = 0.008 uM Parent PDB tested for the cytotoxicity in LS174T cells ChEMBL. 10999476
IC50 (functional) = 5 uM Tested for the cytotoxicity in LS174T cells after activation by enzyme nitroreductase/NADH ChEMBL. 10999476
IC50 (functional) = 5 uM Tested for the cytotoxicity in LS174T cells after activation by enzyme nitroreductase/NADH ChEMBL. 10999476
IC50 (functional) > 500 uM Tested for the cytotoxicity in LS174T cells before activation by enzyme nitroreductase/NADH ChEMBL. 10999476
IC50 (functional) > 500 uM Tested for the cytotoxicity in LS174T cells before activation by enzyme nitroreductase/NADH ChEMBL. 10999476

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10999476

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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