Detailed information for compound 209228

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 665.821 | Formula: C34H44FN7O4S
  • H donors: 4 H acceptors: 5 LogP: 3.82 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCCC1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1cnccc1N[C@@H](Cc1ccccc1)CN1CCNC(=O)C1)Cc1ccc(cc1)N
  • InChi: 1S/C34H44FN7O4S/c35-14-10-25-12-17-42(18-13-25)34(44)31(21-27-6-8-28(36)9-7-27)40-47(45,46)32-22-37-15-11-30(32)39-29(20-26-4-2-1-3-5-26)23-41-19-16-38-33(43)24-41/h1-9,11,15,22,25,29,31,40H,10,12-14,16-21,23-24,36H2,(H,37,39)(H,38,43)/t29-,31-/m0/s1
  • InChiKey: DEESUYWJFKTLSX-SMCANUKXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) 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 tuberculosis Possible penicillin-binding protein 0.0235 0.3102 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.1162 0.2323
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0111 0.1162 0.2323
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0134 0.0134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0134 0.0134
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0111 0.1162 0.3747
Onchocerca volvulus 0.0155 0.184 0.184
Loa Loa (eye worm) hypothetical protein 0.0155 0.184 0.184
Mycobacterium ulcerans 6-phosphofructokinase 0.0111 0.1162 1
Brugia malayi phosphofructokinase 0.0111 0.1162 0.1162
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.1162 0.1162
Leishmania major ATP-dependent phosphofructokinase 0.0111 0.1162 0.2323
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0182 0.2275 0.2275
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0134 0.0134
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.1162 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0134 0.0134
Trypanosoma brucei C-8 sterol isomerase, putative 0.0357 0.5002 1
Brugia malayi 6-phosphofructokinase 0.0111 0.1162 0.1162
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0111 0.1162 1
Brugia malayi 6-phosphofructokinase 0.0111 0.1162 0.1162
Loa Loa (eye worm) hypothetical protein 0.0357 0.5002 0.5002
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0111 0.1162 0.5
Toxoplasma gondii ABC1 family protein 0.0037 0 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0357 0.5002 1
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0677 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0677 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0357 0.5002 1
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.1162 0.1162
Brugia malayi hypothetical protein 0.0155 0.184 0.184
Echinococcus multilocularis 6 phosphofructokinase 0.0111 0.1162 0.1162
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0134 0.0134
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.1162 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.1162 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0677 1 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0 0.5
Loa Loa (eye worm) phosphofructokinase 0.0111 0.1162 0.1162
Echinococcus granulosus 6 phosphofructokinase 0.0111 0.1162 0.1162
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0134 0.0134
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.1162 0.5
Schistosoma mansoni vesicular acetylcholine transporter 0.0677 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0111 0.1162 1
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.1162 0.5
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0677 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0111 0.1162 0.5
Loa Loa (eye worm) 6-phosphofructokinase 0.0111 0.1162 0.1162
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0357 0.5002 0.5002
Schistosoma mansoni 6-phosphofructokinase 0.0111 0.1162 0.1162
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0134 0.0134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0134 0.0134

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2.43 uM Activated partial thromboplastin time (APTT) was determined by the influence of the compound on doubling of a human clotting time assay ChEMBL. 9934475
Activity (functional) = 2.43 uM Activated partial thromboplastin time (APTT) was determined by the influence of the compound on doubling of a human clotting time assay ChEMBL. 9934475
AUC (ADMET) = 1 Area under curve(carotid artery) was determined by the availability of the compound in blood ChEMBL. 9934475
AUC (ADMET) = 6 Area under curve(portal vein) was determined by the availability of the compound in blood ChEMBL. 9934475
Ki (binding) = 90 nM In vitro binding affinity for human thrombin. ChEMBL. 9934475
Ki (binding) = 90 nM In vitro binding affinity for human thrombin. ChEMBL. 9934475

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.