Detailed information for compound 67162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.646 | Formula: C28H38N7O4+
  • H donors: 4 H acceptors: 4 LogP: 0.77 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=NCCC[C@@H](C(=O)C[n+]1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C)N
  • InChi: 1S/C28H37N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h2-7,10-11,15-16,22-24H,8-9,12-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1
  • InChiKey: GXLCKYHCKCOHHS-VXNXHJTFSA-O  


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 coagulation factor II (thrombin) Starlite/ChEMBL No 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
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.037 0.2981 1
Brugia malayi astacin protease protein 30 0.0124 0.0163 0.0545
Loa Loa (eye worm) hypothetical protein 0.0191 0.0938 0.0938
Echinococcus granulosus laminin 0.0318 0.2379 0.0971
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0422 0.3567 0.3212
Brugia malayi Fibulin-1 precursor 0.0318 0.2379 0.7982
Mycobacterium ulcerans hydrolase 0.0133 0.0272 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.037 0.2981 0.2981
Schistosoma mansoni P2X receptor subunit 0.0246 0.1559 0.1094
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0286 0.2013 0.2013
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0133 0.0272 0.0913
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0124 0.0163 0.0163
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0124 0.0163 0.0545
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0286 0.2013 0.6756
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0422 0.3567 0.2378
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0318 0.2379 0.2379
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0422 0.3567 0.2378
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0124 0.0163 0.0545
Mycobacterium leprae PROBABLE HYDROLASE 0.0133 0.0272 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.2013 0.2013
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.037 0.2981 0.1684
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.048 0.4229 0.3163
Echinococcus multilocularis fibrillin 1 0.0318 0.2379 0.0971
Loa Loa (eye worm) hypothetical protein 0.0401 0.3333 0.3333
Loa Loa (eye worm) hypothetical protein 0.0116 0.0071 0.0071
Onchocerca volvulus Matrix metalloproteinase homolog 0.0243 0.1521 0.6186
Brugia malayi Calcium binding EGF domain containing protein 0.0318 0.2379 0.7982
Brugia malayi Nematode astacin protease protein 30 0.0124 0.0163 0.0545
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0422 0.3567 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0422 0.3567 0.2378
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0422 0.3567 0.2378
Loa Loa (eye worm) hypothetical protein 0.0133 0.0272 0.0272
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0985 1 1
Brugia malayi Nematode astacin protease protein 30 0.0124 0.0163 0.0545
Loa Loa (eye worm) hypothetical protein 0.0422 0.3567 0.3567
Loa Loa (eye worm) hypothetical protein 0.0945 0.9542 0.9542
Brugia malayi Calcium binding EGF domain containing protein 0.0116 0.0071 0.0237
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.048 0.4229 0.3163
Onchocerca volvulus 0.0124 0.0163 0.0661
Onchocerca volvulus Arrow homolog 0.0286 0.2013 0.8189
Echinococcus multilocularis laminin 0.0318 0.2379 0.0971
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0985 1 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.1559 0.1094
Loa Loa (eye worm) matrixin family protein 0.0243 0.1521 0.1521
Loa Loa (eye worm) matrixin family protein 0.0347 0.2708 0.2708
Loa Loa (eye worm) hypothetical protein 0.0318 0.2379 0.2379
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0191 0.0938 0.0439
Brugia malayi Matrixin family protein 0.0347 0.2708 0.9087
Loa Loa (eye worm) DPY-31 protein 0.0124 0.0163 0.0163
Loa Loa (eye worm) hypothetical protein 0.0124 0.0163 0.0163
Echinococcus multilocularis Tolloid protein 1 0.0985 1 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.1559 0.1094
Loa Loa (eye worm) hypothetical protein 0.0286 0.2013 0.2013
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0133 0.0272 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0422 0.3567 0.5
Onchocerca volvulus Matrilysin homolog 0.0325 0.2459 1
Schistosoma mansoni P2X receptor subunit 0.0246 0.1559 0.1094
Onchocerca volvulus Putative cubilin 0.0116 0.0071 0.0287
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.037 0.2981 0.1684
Brugia malayi Hemopexin family protein 0.0155 0.0522 0.1751
Onchocerca volvulus 0.0155 0.0522 0.2123
Loa Loa (eye worm) AStacin protease 0.0616 0.5784 0.5784
Schistosoma mansoni egf-like domain protein 0.0286 0.2013 0.1574

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2700 nM Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay ChEMBL. No reference
IC50 (binding) = 2700 nM Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay ChEMBL. No reference
Ki (binding) = 310 nM Compound was measured for the inhibition of alpha-human thrombin by clotting test ChEMBL. No reference
Ki (binding) = 310 nM Compound was measured for the inhibition of alpha-human thrombin by clotting test ChEMBL. No reference

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

No literature references available for this target.

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