Detailed information for compound 1496095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.667 | Formula: C26H47N3O8
  • H donors: 5 H acceptors: 7 LogP: 1.74 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)CCC(=O)NC(C(=O)O)CCCC(C(=O)O)N
  • InChi: 1S/C26H47N3O8/c1-3-5-6-7-8-9-10-11-12-16-22(30)29-21(26(36)37-4-2)17-18-23(31)28-20(25(34)35)15-13-14-19(27)24(32)33/h19-21H,3-18,27H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t19?,20?,21-/m1/s1
  • InChiKey: QNLDHWNRVCPNAH-XVAXZDLZSA-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
Homo sapiens nucleotide-binding oligomerization domain containing 1 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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Loa Loa (eye worm) TK/EGFR protein kinase 0.0325 0.0587 0.0297
Plasmodium vivax subtilisin-like serine protease, putative 0.0199 0.0299 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Schistosoma mansoni furin-1 (S08 family) 0.1917 0.4224 0.4046
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0199 0.0299 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0199 0.0299 0.5
Plasmodium falciparum subtilisin-like protease 1 0.0199 0.0299 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.1099 0.2356 0.2121
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0199 0.0299 0.5
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Echinococcus granulosus neuroendocrine convertase 2 0.2817 0.6281 0.6167
Loa Loa (eye worm) hypothetical protein 0.4444 1 1
Toxoplasma gondii subtilisin SUB8 0.0199 0.0299 0.5
Brugia malayi celfurPC protein 0.3544 0.7942 0.7879
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Schistosoma mansoni tyrosine kinase 0.0325 0.0587 0.0297
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Loa Loa (eye worm) endoprotease bli-4 0.4444 1 1
Toxoplasma gondii subtilisin SUB1 0.0199 0.0299 0.5
Toxoplasma gondii subtilisin SUB5 0.0199 0.0299 0.5
Trypanosoma cruzi subtilisin peptidase 0.0199 0.0299 0.5
Echinococcus granulosus furin 0.4444 1 1
Toxoplasma gondii subtilisin SUB7 0.0199 0.0299 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0325 0.0587 0.0297
Plasmodium vivax subtilisin-like protease 1 0.0199 0.0299 0.5
Plasmodium falciparum subtilisin-like protease 3 0.0199 0.0299 0.5
Brugia malayi proprotein convertase 2 0.2817 0.6281 0.6167
Schistosoma mansoni hypothetical protein 0.09 0.1902 0.1652
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.2727 0.6075 0.5954
Toxoplasma gondii subtilisin SUB10 0.0199 0.0299 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.2727 0.6075 1
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0199 0.0299 0.5
Plasmodium falciparum subtilisin-like protease 2 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Echinococcus multilocularis neuroendocrine convertase 2 0.2817 0.6281 0.7827
Toxoplasma gondii subtilisin SUB11 0.0199 0.0299 0.5
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.09 0.1902 0.2775
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0199 0.0299 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0325 0.0587 0.0377
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.2727 0.6075 0.7557
Onchocerca volvulus 0.0199 0.0299 1
Toxoplasma gondii subtilisin SUB9 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Brugia malayi Furin-like cysteine rich region family protein 0.0325 0.0587 0.0297
Giardia lamblia High cysteine membrane protein Group 2 0.1627 0.3563 1
Brugia malayi neuroendocrine convertase 1 precursor 0.2817 0.6281 0.6167
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0199 0.0299 0.5
Mycobacterium leprae Possible secreted protease 0.0199 0.0299 0.5
Echinococcus granulosus Furin 1 0.1099 0.2356 0.2121
Leishmania major subtilisin-like serine peptidase 0.0199 0.0299 0.5
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.09 0.1902 0.2775
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Plasmodium vivax subtilisin-like protease 2, putative 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0199 0.0299 0.5
Loa Loa (eye worm) hypothetical protein 0.1718 0.3769 0.3577
Echinococcus multilocularis 0.3544 0.7942 1
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0199 0.0299 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.2727 0.6075 1
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0199 0.0299 0.5
Toxoplasma gondii subtilisin SUB6 0.0199 0.0299 0.5
Trichomonas vaginalis conserved hypothetical protein 0.09 0.1902 0.2775
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.4444 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.1099 0.2356 0.3562
Trypanosoma brucei subtilisin peptidase 0.0199 0.0299 0.5
Trichomonas vaginalis hypothetical protein 0.09 0.1902 0.2775
Toxoplasma gondii subtilisin SUB12 0.0199 0.0299 0.5
Echinococcus multilocularis Furin 1 0.1099 0.2356 0.2692
Toxoplasma gondii subtilisin SUB4 0.0199 0.0299 0.5
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0199 0.0299 0.5
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.09 0.1902 0.2775
Toxoplasma gondii subtilisin SUB2 0.0199 0.0299 0.5
Loa Loa (eye worm) proprotein convertase 2 0.1099 0.2356 0.2121

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.069 nM Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NF-kappaB induction by spectrophotometric analysis ChEMBL. 21299227

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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