Detailed information for compound 1995081

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.585 | Formula: C25H36N5O3+
  • H donors: 1 H acceptors: 3 LogP: 5.46 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOCc1cc(cc(c1)C(C)(C)C)C(=O)C[n+]1nc(n2c1ccc(n2)OC(CC)CC)N
  • InChi: 1S/C25H36N5O3/c1-7-20(8-2)33-22-10-11-23-29(28-24(26)30(23)27-22)15-21(31)18-12-17(16-32-9-3)13-19(14-18)25(4,5)6/h10-14,20H,7-9,15-16H2,1-6H3,(H2,26,28)/q+1
  • InChiKey: VGTMDJPMPUCFFC-UHFFFAOYSA-N  


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) receptor 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
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0487 0.065
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.1485 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0487 0.065
Trichomonas vaginalis CMGC family protein kinase 0.0041 0.0874 1
Loa Loa (eye worm) PHD-finger family protein 0.0044 0.1074 0.1155
Schistosoma mansoni zinc finger protein 0.0042 0.0901 0.1115
Toxoplasma gondii aldehyde dehydrogenase 0.0049 0.1485 1
Echinococcus multilocularis mitogen activated protein kinase 0.0041 0.0874 0.1167
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0049 0.1485 0.1983
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0036 0.0487 0.065
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0048 0.1388 0.1719
Brugia malayi Bromodomain containing protein 0.0082 0.3975 0.3975
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0041 0.0874 1
Trypanosoma cruzi ISWI complex protein 0.0033 0.0199 0.2271
Schistosoma mansoni bromodomain containing protein 0.0135 0.8076 1
Echinococcus multilocularis zinc finger protein 0.0042 0.0901 0.1203
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0041 0.0874 0.5887
Trypanosoma cruzi ISWI complex protein 0.0033 0.0199 0.2271
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.1485 0.5
Schistosoma mansoni hypothetical protein 0.0044 0.1074 0.133
Loa Loa (eye worm) hypothetical protein 0.0151 0.9298 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.4375 0.4705
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0127 0.7488 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0487 0.0603
Leishmania major hypothetical protein, conserved 0.0033 0.0199 0.1337
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0041 0.0874 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0041 0.0874 0.1167
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0077 0.3586 0.4789
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0049 0.1485 0.1983
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0049 0.1485 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0041 0.0874 0.094
Echinococcus granulosus mitogen activated protein kinase 0.0041 0.0874 0.1167
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0487 0.0603
Echinococcus granulosus zinc finger protein 0.0042 0.0901 0.1203
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.003 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.4689 0.5043
Echinococcus granulosus mitogen activated protein kinase 3 0.0041 0.0874 0.1167
Trypanosoma brucei protein kinase, putative 0.0041 0.0874 1
Schistosoma mansoni hypothetical protein 0.0033 0.0199 0.0246
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0041 0.0874 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0036 0.0487 0.065
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.1485 0.1839
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0048 0.1388 0.1854
Loa Loa (eye worm) hypothetical protein 0.0036 0.0487 0.0523
Trichomonas vaginalis CMGC family protein kinase 0.0041 0.0874 1
Trypanosoma brucei ISWI complex protein 0.0033 0.0199 0.2271
Loa Loa (eye worm) bromodomain containing protein 0.0038 0.0587 0.0632
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0041 0.0874 0.5887
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.1485 0.1839
Loa Loa (eye worm) hypothetical protein 0.0082 0.3986 0.4287
Schistosoma mansoni methyl-cpg binding protein mbd 0.0036 0.0487 0.0603
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0127 0.7488 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.1485 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0048 0.1388 0.1854
Trichomonas vaginalis CMGC family protein kinase 0.0041 0.0874 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0041 0.0874 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0036 0.0487 0.0603
Schistosoma mansoni zinc finger protein 0.0033 0.0199 0.0246
Schistosoma mansoni serine/threonine protein kinase 0.0041 0.0874 0.1082
Brugia malayi MAP kinase sur-1 0.0041 0.0874 0.0874
Brugia malayi PHD-finger family protein 0.0053 0.1777 0.1777
Trichomonas vaginalis CMGC family protein kinase 0.0041 0.0874 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0041 0.0874 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0049 0.1485 1
Giardia lamblia Kinase, CMGC MAPK 0.0041 0.0874 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0077 0.3586 0.4789

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 152 nM BindingDB_Patents: Binding Assay. The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration. 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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