Detailed information for compound 188651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 557.64 | Formula: C31H35N5O5
  • H donors: 2 H acceptors: 2 LogP: 3.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C(=N)N1CCC(CC1)Oc1ccc(cc1)C(C(=O)O)Oc1ccc2c(c1)CN(CC2)C(=N)N
  • InChi: 1S/C31H35N5O5/c1-39-24-7-5-22(6-8-24)29(32)35-16-13-26(14-17-35)40-25-9-3-21(4-10-25)28(30(37)38)41-27-11-2-20-12-15-36(31(33)34)19-23(20)18-27/h2-11,18,26,28,32H,12-17,19H2,1H3,(H3,33,34)(H,37,38)
  • InChiKey: QLBJQVJUBANQLV-UHFFFAOYSA-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, 3 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens coagulation factor X 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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 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
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 japonicum ko:K09639 transmembrane protease, serine 8, putative 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
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
Loa Loa (eye worm) hypothetical protein 0.2369 0.9805 0.9803
Schistosoma mansoni 6-phosphofructokinase 0.2409 1 1
Brugia malayi Trypsin family protein 0.0344 0.0121 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2369 0.9805 0.9706
Loa Loa (eye worm) hypothetical protein 0.2409 1 1
Onchocerca volvulus 0.2409 1 1
Mycobacterium ulcerans hypothetical protein 0.1422 0.5276 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2409 1 1
Giardia lamblia Hypothetical protein 0.1422 0.5276 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2409 1 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1422 0.5276 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2369 0.9805 0.9706
Giardia lamblia Hypothetical protein 0.1422 0.5276 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1422 0.5276 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2409 1 1
Loa Loa (eye worm) hypothetical protein 0.1381 0.5081 0.5021
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2369 0.9805 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2409 1 0.5
Onchocerca volvulus 0.0344 0.0121 0.0121
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2369 0.9805 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2409 1 1

Activities

Activity type Activity value Assay description Source Reference
ED200 (functional) = 7 uM The Anti-coagulant activity was tested by measuring activated partial thromboplastin time (aPTT) ChEMBL. 9836616
ED200 (functional) = 7 uM The Anti-coagulant activity was tested by measuring activated partial thromboplastin time (aPTT) ChEMBL. 9836616
ED200 (functional) > 500 uM The Anti-coagulant activity was tested by measuring thrombin clotting time (TT) ChEMBL. 9836616
ED200 (functional) > 500 uM The Anti-coagulant activity was tested by measuring thrombin clotting time (TT) ChEMBL. 9836616
Ki (binding) = 0.026 uM Binding affinity of the compound against Coagulation factor X ChEMBL. 10669559
Ki (binding) = 0.026 uM The inhibition constant against human Coagulation factor X ChEMBL. 9836616
Ki (binding) = 0.026 uM Binding affinity of the compound against Coagulation factor X ChEMBL. 10669559
Ki (binding) = 0.026 uM The inhibition constant against human Coagulation factor X ChEMBL. 9836616
Ki (binding) = 0.2 uM The inhibition constant of the compound against human trypsin ChEMBL. 9836616
Ki (binding) = 0.2 uM The inhibition constant of the compound against human trypsin ChEMBL. 9836616
Ki (binding) > 100 uM The inhibition constant against human thrombin ChEMBL. 9836616
Ki (binding) > 100 uM The inhibition constant against human thrombin ChEMBL. 9836616

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

2 literature references were collected for this gene.

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