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
Mycobacterium leprae conserved hypothetical protein 0.0205 0.6036 0.5
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 cathepsin B-like cysteine proteinase 0.0158 0.3884 0.4123
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi sulfakinin receptor 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
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0279 0.9421 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Echinococcus granulosus cathepsin b 0.0158 0.3884 0.3318
Brugia malayi Dopamine receptor protein 2 0.0092 0.0847 0.09
Brugia malayi Dopamine receptor protein 1 0.0092 0.0847 0.09
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Echinococcus granulosus calpain 5 0.0105 0.1451 0.066
Brugia malayi neuropeptide F receptor 0.0092 0.0847 0.09
Mycobacterium ulcerans hypothetical protein 0.0205 0.6036 0.5
Leishmania major calpain-like cysteine peptidase, 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
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Trypanosoma brucei calpain-like protein, 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
Loa Loa (eye worm) hypothetical protein 0.0158 0.3884 0.4123
Brugia malayi G-protein coupled receptor 0.0092 0.0847 0.09
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Plasmodium vivax calpain, putative 0.0105 0.1451 0.5
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 ulcerans 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
Trypanosoma brucei calpain-like protein, putative 0.0105 0.1451 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Echinococcus multilocularis calpain A 0.0291 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi ORL1-like opioid receptor 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
Schistosoma mansoni calpain C (C02 family) 0.0105 0.1451 0.066
Brugia malayi Serotonin receptor 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 cathepsin b 0.0158 0.3884 0.3318
Echinococcus granulosus cathepsin b 0.0158 0.3884 0.3318
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 antigen, 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 Mername-AA248 (C02 family) 0.0105 0.1451 0.066
Loa Loa (eye worm) melatonin receptor type 1A 0.0092 0.0847 0.09
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0158 0.3884 1
Brugia malayi AKH receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) G-protein coupled receptor 0.0092 0.0847 0.09
Brugia malayi Melatonin receptor type 1A 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
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.3884 0.3318
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Brugia malayi calpain 7 0.0105 0.1451 0.154
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
Schistosoma mansoni calpain (C02 family) 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi GnHR receptor homolog 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
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0291 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0092 0.0847 0.09
Mycobacterium tuberculosis Conserved protein 0.0205 0.6036 0.5
Loa Loa (eye worm) calpain family protein 1 0.0279 0.9421 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
Echinococcus granulosus calpain 0.0105 0.1451 0.066
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0291 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0279 0.9421 0.9367
Brugia malayi Tachykinin-like peptides receptor 99D 0.0092 0.0847 0.09
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0158 0.3884 0.3318
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0291 1 1
Echinococcus multilocularis calpain 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
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Brugia malayi G protein-coupled receptor F59B2.13 0.0092 0.0847 0.09
Brugia malayi Serotonin receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Echinococcus multilocularis calpain 7 (C02 family) 0.0105 0.1451 0.066
Brugia malayi RE15519p 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 0.3736
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Brugia malayi follicle stimulating hormone receptor 0.0092 0.0847 0.09
Brugia malayi hypothetical protein 0.0092 0.0847 0.09
Echinococcus multilocularis calpain 5 0.0105 0.1451 0.066
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
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0158 0.3884 0.3318
Echinococcus multilocularis cathepsin b 0.0158 0.3884 0.3318
Echinococcus granulosus calpain 7 C02 family 0.0105 0.1451 0.066
Brugia malayi neuropeptide F receptor 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0205 0.6045 0.6416
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) neuropeptide F receptor 0.0092 0.0847 0.09
Schistosoma mansoni calpain-7 (C02 family) 0.0105 0.1451 0.066
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0174 0.4593 0.4876
Loa Loa (eye worm) neuropeptide F receptor 0.0092 0.0847 0.09
Echinococcus multilocularis hypothetical protein 0.0105 0.1451 0.066
Loa Loa (eye worm) calpain 0.0105 0.1451 0.154
Loa Loa (eye worm) hypothetical protein 0.0247 0.7969 0.846
Brugia malayi larval opioid receptor 0.0092 0.0847 0.09
Echinococcus granulosus calpain A 0.0105 0.1451 0.066
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0105 0.1451 0.3736
Brugia malayi putative neuropeptide receptor NPR1 0.0092 0.0847 0.09
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0105 0.1451 1
Entamoeba histolytica hypothetical protein, conserved 0.0205 0.6036 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0105 0.1451 1
Brugia malayi G-protein coupled receptor 0.0092 0.0847 0.09
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0105 0.1451 0.3736
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Brugia malayi Dopamine receptor 0.0092 0.0847 0.09
Brugia malayi calpain family protein 1 0.0279 0.9421 1
Onchocerca volvulus 0.0174 0.4593 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Schistosoma mansoni calpain-7 (C02 family) 0.0105 0.1451 0.066
Brugia malayi putative neuropeptide receptor 0.0092 0.0847 0.09
Echinococcus multilocularis calpain family protein 1, d 0.0205 0.6045 0.5678
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
Loa Loa (eye worm) G-protein coupled receptor 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 0.0092 0.0847 0.09
Loa Loa (eye worm) hypothetical protein 0.0092 0.0847 0.09
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 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) TYRA-2 protein 0.0092 0.0847 0.09
Brugia malayi calpain family protein 1 0.0279 0.9421 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0092 0.0847 0.09
Brugia malayi 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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