Detailed information for compound 289328

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 558.671 | Formula: C31H38N6O4
  • H donors: 2 H acceptors: 5 LogP: 2.28 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](C(=O)c1nc2c(n1C)cccc2)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)C(=O)CCc1ccccc1
  • InChi: 1S/C31H38N6O4/c1-35-25-13-6-5-11-23(25)33-30(35)29(40)24(12-7-8-18-32)34-31(41)26-16-15-22-19-36(20-28(39)37(22)26)27(38)17-14-21-9-3-2-4-10-21/h2-6,9-11,13,22,24,26H,7-8,12,14-20,32H2,1H3,(H,34,41)/t22-,24-,26-/m0/s1
  • InChiKey: XRXUBCLWSQSKHT-GVUKDKGQSA-N  

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 protease, serine, 1 (trypsin 1) Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0054 0.0234 0.1604
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0054 0.0234 0.1604
Loa Loa (eye worm) hypothetical protein 0.0117 0.1184 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0054 0.0234 0.1979
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0063 0.0375 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0172 0.202 0.5
Brugia malayi ecdysteroid receptor 0.0054 0.0234 0.1604
Onchocerca volvulus 0.0106 0.1027 0.867
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0172 0.202 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0054 0.0234 0.0194
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0054 0.0234 0.0194
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.045 0.6244 0.5
Onchocerca volvulus 0.0054 0.0234 0.1979
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0054 0.0234 0.1979
Leishmania major polypeptide deformylase-like protein, putative 0.0172 0.202 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0054 0.0234 0.1604
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0054 0.0234 0.1979
Schistosoma mansoni retinoic acid receptor RXR 0.0054 0.0234 0.0194
Brugia malayi photoreceptor-specific nuclear receptor 0.0054 0.0234 0.1604
Schistosoma mansoni thyroid hormone receptor 0.0054 0.0234 0.0194
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0054 0.0234 0.1604
Schistosoma mansoni thyroid hormone receptor 0.0054 0.0234 0.0194
Schistosoma mansoni coup transcription factor 0.0054 0.0234 0.0194
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0054 0.0234 0.1604
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Brugia malayi Trypsin family protein 0.0117 0.1184 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0054 0.0234 0.1604
Trypanosoma brucei Peptide deformylase 2 0.0172 0.202 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0054 0.0234 0.1979
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0054 0.0234 0.0194
Schistosoma mansoni nuclear hormone receptor 0.0054 0.0234 0.0194
Brugia malayi Nuclear hormone receptor-like 1 0.0054 0.0234 0.1604
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0054 0.0234 0.0194
Schistosoma mansoni steroid hormone receptor ad4bp 0.0054 0.0234 0.0194
Loa Loa (eye worm) matrixin family protein 0.0042 0.0053 0.0447
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0054 0.0234 0.1604
Trypanosoma brucei Polypeptide deformylase 1 0.0172 0.202 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0054 0.0234 0.1979
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0054 0.0234 0.1979
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0054 0.0234 0.1604
Loa Loa (eye worm) hypothetical protein 0.0117 0.1184 1
Loa Loa (eye worm) steroid hormone receptor 0.0054 0.0234 0.1979
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0054 0.0234 0.0194
Brugia malayi Steroid receptor seven-up type 2 0.0054 0.0234 0.1604
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0054 0.0234 0.1604
Onchocerca volvulus 0.0117 0.1184 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0054 0.0234 0.0194
Onchocerca volvulus Protein ultraspiracle homolog 0.0054 0.0234 0.1979
Brugia malayi nuclear hormone receptor 0.0054 0.0234 0.1604
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0054 0.0234 0.1604
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979
Mycobacterium ulcerans peptide deformylase 0.045 0.6244 0.5
Brugia malayi nuclear receptor NHR-88 0.0054 0.0234 0.1604
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0054 0.0234 0.1979
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1184 0.1148
Onchocerca volvulus Bile acid receptor homolog 0.0054 0.0234 0.1979
Brugia malayi steroid hormone receptor 0.0054 0.0234 0.1604
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0172 0.202 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.045 0.6244 0.5
Toxoplasma gondii hypothetical protein 0.045 0.6244 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0063 0.0375 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0054 0.0234 0.1604
Plasmodium falciparum peptide deformylase 0.045 0.6244 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0054 0.0234 0.1604
Treponema pallidum polypeptide deformylase (def) 0.045 0.6244 0.5
Plasmodium vivax peptide deformylase, putative 0.045 0.6244 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.045 0.6244 0.5
Chlamydia trachomatis peptide deformylase 0.045 0.6244 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0117 0.1184 0.1148
Trypanosoma cruzi Peptide deformylase 2, putative 0.0172 0.202 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0054 0.0234 0.1604
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0054 0.0234 0.0194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0054 0.0234 0.1979
Loa Loa (eye worm) hypothetical protein 0.0054 0.0234 0.1979

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2050 nM Inhibition of human Thrombin ChEMBL. 10206546
IC50 (binding) = 2050 nM Inhibition of human Thrombin ChEMBL. 10206546
IC50 (binding) = 8490 nM In vitro inhibitory activity against human trypsin ChEMBL. 10206546
IC50 (binding) = 8490 nM In vitro inhibitory activity against human trypsin ChEMBL. 10206546
Selectivity (binding) = 4 Selectivity ratio for trypsin and thrombin (FIIa) ChEMBL. 10206546

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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