Detailed information for compound 1830073

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.464 | Formula: C21H28FN3O3
  • H donors: 2 H acceptors: 1 LogP: 1.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)COCCOC[C@H]1NC[C@@H](C1)OCc1cc(C)cc(n1)N
  • InChi: 1S/C21H28FN3O3/c1-15-7-19(25-21(23)8-15)14-28-20-10-18(24-11-20)13-27-6-5-26-12-16-3-2-4-17(22)9-16/h2-4,7-9,18,20,24H,5-6,10-14H2,1H3,(H2,23,25)/t18-,20+/m0/s1
  • InChiKey: HBLUENCDTVSVQJ-AZUAARDMSA-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
Bos taurus Nitric-oxide synthase, endothelial Starlite/ChEMBL References
Rattus norvegicus Nitric-oxide synthase, brain Starlite/ChEMBL References
Mus musculus nitric oxide synthase 2, inducible 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
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.0118 0.0118
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.0118 0.0125
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.041 0.3616 0.6576
Schistosoma mansoni hypothetical protein 0.0106 0.0279 0.0279
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.094 0.944 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0479 0.4374 0.7956
Mycobacterium ulcerans ATPase 0.0593 0.5629 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Mycobacterium tuberculosis Putative conserved ATPase 0.0593 0.5629 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0479 0.4374 0.4634
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.094 0.944 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.0004 0.0004
Toxoplasma gondii diacylglycerol acyltransferase 0.0106 0.0279 0.0279
Brugia malayi vesicle-fusing ATPase 0.0581 0.5498 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.0118 0.0125
Leishmania major diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.0004 0.0004
Onchocerca volvulus 0.0479 0.4374 0.4374
Schistosoma mansoni cell division control protein 48 aaa family protein 0.041 0.3616 0.3616
Toxoplasma gondii cell division protein CDC48CY 0.0991 1 1
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0479 0.4374 0.4634
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.0118 0.0125
Loa Loa (eye worm) hypothetical protein 0.0091 0.0118 0.0214
Trypanosoma cruzi p450 reductase, putative 0.0091 0.0118 0.0125
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0234 0.1687 0.1687
Plasmodium vivax cell division cycle ATPase, putative 0.0359 0.3055 0.3237
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0991 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0106 0.0279 0.0279
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0479 0.4374 0.4634
Toxoplasma gondii cell division protein CDC48AP 0.0593 0.5629 0.5629
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0593 0.5629 0.5629
Schistosoma mansoni cell division control protein 48 aaa family protein 0.094 0.944 0.944
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.0118 0.0118
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.0118 0.0125
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0991 1 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0991 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.0118 0.0118
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.094 0.944 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.0118 0.0118
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.041 0.3616 0.3616
Entamoeba histolytica cdc48-like protein, putative 0.094 0.944 1
Brugia malayi diacylglycerol acyltransferase family protein 0.0479 0.4374 0.7956
Giardia lamblia AAA family ATPase 0.0593 0.5629 1
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.0118 0.0118
Loa Loa (eye worm) VCP protein 0.041 0.3616 0.6576
Giardia lamblia Hypothetical protein 0.0081 0.0004 0.0006
Leishmania major cytochrome P450 reductase, putative 0.0081 0.0004 0.0004
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.0118 0.0125
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.0118 0.0125
Schistosoma mansoni diacylglycerol O-acyltransferase 0.0106 0.0279 0.0279
Leishmania major diacylglycerol acyltransferase, putative 0.0479 0.4374 0.4634
Loa Loa (eye worm) vesicle-fusing ATPase 0.0581 0.5498 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.0004 0.0006
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0479 0.4374 0.4374
Loa Loa (eye worm) hypothetical protein 0.0581 0.5498 1
Mycobacterium ulcerans hypothetical protein 0.0106 0.0279 0.0293
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.0118 0.0125
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.0118 0.0125
Leishmania major diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0991 1 1
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0234 0.1687 0.1687
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.0118 0.0214
Brugia malayi valosin containing protein 0.0581 0.5498 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0106 0.0279 0.0296
Toxoplasma gondii mono- or diacylglycerol acyltransferase 0.0106 0.0279 0.0279
Leishmania major p450 reductase, putative 0.0091 0.0118 0.0125
Toxoplasma gondii dgat2l1-prov protein 0.0479 0.4374 0.4374
Trypanosoma cruzi Valosin-containing protein, putative 0.094 0.944 1
Brugia malayi FAD binding domain containing protein 0.0091 0.0118 0.0214
Leishmania major hypothetical protein, unknown function,protein, unknown function 0.0106 0.0279 0.0296
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.0118 0.0125
Brugia malayi flavodoxin family protein 0.0091 0.0118 0.0214
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.0118 0.0118
Trypanosoma brucei Valosin-containing protein 0.094 0.944 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.0118 0.0125
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.094 0.944 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 153 nM Inhibition of rat recombinant nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex measured up to 180 seconds by hemoglobin capture assay ChEMBL. 24660051
Ki (binding) = 5858 nM Inhibition of mouse recombinant iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex measured up to 180 seconds by hemoglobin capture assay ChEMBL. 24660051
Ki (binding) = 7963 nM Inhibition of bovine recombinant eNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as formation of NO-hemoglobin complex measured up to 180 seconds by hemoglobin capture assay ChEMBL. 24660051

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.

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