Detailed information for compound 1924188

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 840.942 | Formula: C39H52N8O11S
  • H donors: 9 H acceptors: 11 LogP: -0.72 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 4
  • SMILES: SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)Cc1ccccc1)C
  • InChi: 1S/C39H52N8O11S/c1-21(41-35(54)27(18-25-13-8-5-9-14-25)44-38(57)30-15-10-16-47(30)23(3)49)34(53)46-32(22(2)48)39(58)45-29(20-59)37(56)43-28(19-31(50)51)36(55)42-26(33(40)52)17-24-11-6-4-7-12-24/h4-9,11-14,21-22,26-30,32,48,59H,10,15-20H2,1-3H3,(H2,40,52)(H,41,54)(H,42,55)(H,43,56)(H,44,57)(H,45,58)(H,46,53)(H,50,51)/t21-,22+,26-,27-,28-,29-,30-,32-/m0/s1
  • InChiKey: RNMBRAIJRRAZND-YONZJJOFSA-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
Escherichia coli periplasmic protein disulfide isomerase I 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
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 0.0092 0.0847 0.09
Echinococcus granulosus cathepsin b 0.0158 0.3884 0.3318
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.3884 0.3318
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0092 0.0847 0.09
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi calpain family protein 1 0.0279 0.9421 1
Brugia malayi Melatonin receptor type 1A 0.0092 0.0847 0.09
Brugia malayi Serotonin receptor 0.0092 0.0847 0.09
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0291 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Schistosoma mansoni calpain C (C02 family) 0.0105 0.1451 0.066
Plasmodium vivax calpain, putative 0.0105 0.1451 0.5
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi calpain 7 0.0105 0.1451 0.154
Echinococcus multilocularis calpain 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi putative neuropeptide receptor 0.0092 0.0847 0.09
Trypanosoma brucei antigen, putative 0.0105 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0247 0.7969 0.846
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.3884 0.3318
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) TYRA-2 protein 0.0092 0.0847 0.09
Echinococcus multilocularis cathepsin b 0.0158 0.3884 0.3318
Brugia malayi G-protein coupled receptor 0.0092 0.0847 0.09
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni calpain-7 (C02 family) 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Echinococcus granulosus calpain 5 0.0105 0.1451 0.066
Brugia malayi ORL1-like opioid receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Mycobacterium ulcerans hypothetical protein 0.0205 0.6036 0.5
Loa Loa (eye worm) melatonin receptor type 1A 0.0092 0.0847 0.09
Brugia malayi larval opioid receptor 0.0092 0.0847 0.09
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0279 0.9421 0.9367
Loa Loa (eye worm) neuropeptide F receptor 0.0092 0.0847 0.09
Schistosoma mansoni Mername-AA248 (C02 family) 0.0105 0.1451 0.066
Brugia malayi follicle stimulating hormone receptor 0.0092 0.0847 0.09
Echinococcus granulosus calpain A 0.0105 0.1451 0.066
Brugia malayi RE15519p 0.0092 0.0847 0.09
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Echinococcus granulosus calpain 0.0105 0.1451 0.066
Brugia malayi Tachykinin-like peptides receptor 99D 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0205 0.6045 0.6416
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0105 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Echinococcus multilocularis calpain 5 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Mycobacterium tuberculosis Conserved hypothetical protein 0.0205 0.6036 0.5
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Echinococcus multilocularis cathepsin b 0.0158 0.3884 0.3318
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0279 0.9421 1
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Brugia malayi neuropeptide F receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi cathepsin B-like cysteine proteinase 0.0158 0.3884 0.4123
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.3884 0.3318
Brugia malayi Dopamine receptor protein 2 0.0092 0.0847 0.09
Loa Loa (eye worm) neuropeptide F receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0092 0.0847 0.09
Brugia malayi sulfakinin receptor protein 0.0092 0.0847 0.09
Echinococcus multilocularis calpain 7 (C02 family) 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Mycobacterium tuberculosis Conserved protein 0.0205 0.6036 0.5
Brugia malayi AKH receptor 0.0092 0.0847 0.09
Brugia malayi Dopamine receptor protein 1 0.0092 0.0847 0.09
Loa Loa (eye worm) G-protein coupled receptor 0.0092 0.0847 0.09
Echinococcus multilocularis calpain family protein 1, d 0.0205 0.6045 0.5678
Loa Loa (eye worm) calpain family protein 1 0.0279 0.9421 1
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Schistosoma mansoni calpain (C02 family) 0.0105 0.1451 0.066
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0092 0.0847 0.09
Echinococcus granulosus cathepsin b 0.0158 0.3884 0.3318
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Schistosoma mansoni calpain-7 (C02 family) 0.0105 0.1451 0.066
Brugia malayi G protein-coupled receptor F59B2.13 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) calpain family protein 1 0.0205 0.6045 0.6416
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Brugia malayi neuropeptide F receptor 0.0092 0.0847 0.09
Echinococcus multilocularis calpain A 0.0291 1 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0158 0.3884 1
Brugia malayi Serotonin receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi putative neuropeptide receptor NPR1 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi GnHR receptor homolog 0.0092 0.0847 0.09
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0291 1 1
Echinococcus multilocularis hypothetical protein 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0092 0.0847 0.09
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0291 1 1
Brugia malayi Dopamine receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Mycobacterium leprae conserved hypothetical protein 0.0205 0.6036 0.5
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0092 0.0847 0.09
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) G-protein coupled receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Brugia malayi calpain family protein 1 0.0279 0.9421 1
Mycobacterium ulcerans hypothetical protein 0.0205 0.6036 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) calpain 0.0105 0.1451 0.154
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0158 0.3884 0.3318
Loa Loa (eye worm) hypothetical protein 0.0158 0.3884 0.4123
Entamoeba histolytica hypothetical protein, conserved 0.0205 0.6036 1
Brugia malayi G-protein coupled receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Echinococcus granulosus calpain 7 C02 family 0.0105 0.1451 0.066
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi G protein-coupled receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0174 0.4593 0.4876
Onchocerca volvulus 0.0174 0.4593 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0291 1 1
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 5.9 uM Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay ChEMBL. 25470204

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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