Detailed information for compound 2100312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.546 | Formula: C28H27N5O2
  • H donors: 4 H acceptors: 3 LogP: 3.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCc2ccc(cc2)[C@H](C(=O)NCc2cc(N1)ccc2)Nc1ccc2c(c1)ccnc2N
  • InChi: 1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
  • InChiKey: LXFPTSIBSQOGTO-AREMUKBSSA-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, 2 (trypsin 2) References
Homo sapiens coagulation factor III (thromboplastin, tissue factor) References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens kallikrein B, plasma (Fletcher factor) 1 Starlite/ChEMBL References
Homo sapiens Coagulation factor VII/tissue factor Starlite/ChEMBL References
Homo sapiens kallikrein 1 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) References
Homo sapiens protease, serine, 3 Starlite/ChEMBL References
Homo sapiens protein C (inactivator of coagulation factors Va and VIIIa) Starlite/ChEMBL References
Homo sapiens coagulation factor VII (serum prothrombin conversion accelerator) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Get druggable targets OG5_136757 All targets in OG5_136757
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Brugia malayi Trypsin family 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
Echinococcus multilocularis glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Neospora caninum hypothetical protein Get druggable targets OG5_134971 All targets in OG5_134971
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus multilocularis Mastin Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus granulosus glycoprotein Antigen 5 Get druggable targets OG5_136757 All targets in OG5_136757
Echinococcus multilocularis enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Toxoplasma gondii PAN domain-containing protein Get druggable targets OG5_134971 All targets in OG5_134971
Echinococcus granulosus enteropeptidase Get druggable targets OG5_136757 All targets in OG5_136757
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

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, 3 261 aa 234 aa 25.2 %
Brugia malayi Trypsin family protein kallikrein 1 262 aa 247 aa 22.7 %
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Echinococcus granulosus glycoprotein Antigen 5 coagulation factor VII (serum prothrombin conversion accelerator) 466 aa 384 aa 23.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0369 1 0.5
Onchocerca volvulus 0.0319 0.8163 0.7669
Echinococcus granulosus glycoprotein Antigen 5 0.0096 0 0.5
Echinococcus granulosus enteropeptidase 0.0096 0 0.5
Echinococcus multilocularis Mastin 0.0096 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0356 0.9521 0.5
Echinococcus multilocularis enteropeptidase 0.0096 0 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0096 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0356 0.9521 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0369 1 1
Echinococcus granulosus Mastin 0.0096 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0369 1 1
Loa Loa (eye worm) hypothetical protein 0.0369 1 0.5
Onchocerca volvulus 0.0369 1 1

Activities

Activity type Activity value Assay description Source Reference
2PT (functional) = 26 uM Anticoagulant activity in F7-deficient human plasma assessed as concentration required to double prothrombin time ChEMBL. 26151189
Ki (binding) = 18 nM Inhibition of human tissue kallikrein 1 measured for 30 mins ChEMBL. 26151189
Ki (binding) = 400 nM Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins ChEMBL. 26151189
Ki (binding) = 400 nM Inhibition of human Tissue factor/factor 7a ChEMBL. 27015008
Ki (binding) = 2800 nM Inhibition of human APC measured for 30 mins ChEMBL. 26151189
Ki (binding) > 6000 nM Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins ChEMBL. 26151189
Ki (binding) > 6000 nM Inhibition of human trypsin measured for 30 mins ChEMBL. 26151189
Ki (binding) > 9000 nM Inhibition of human F10a using S2222 as substrate measured for 30 mins ChEMBL. 26151189
Ki (binding) > 13000 nM Inhibition of human thrombin using S2238 as substrate measured for 30 mins ChEMBL. 26151189
Ki (binding) > 35000 nM Inhibition of human F9a measured for 30 mins ChEMBL. 26151189

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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