Detailed information for compound 1164823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 210.296 | Formula: C10H14N2OS
  • H donors: 1 H acceptors: 0 LogP: 1.75 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H]1COc2c(C(=N1)N)scc2
  • InChi: 1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m1/s1
  • InChiKey: JIIBOYBTIWHZFJ-SSDOTTSWSA-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 nitric oxide synthase 2, inducible Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 3 (endothelial cell) Starlite/ChEMBL References
Homo sapiens nitric oxide synthase 1 (neuronal) 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.4161 0.5477
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0088 0.6632 0.8342
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.1622 0.1425
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.1622 0.1425
Loa Loa (eye worm) hypothetical protein 0.0041 0.223 0.3187
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0056 0.3667 0.3547
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.2611 0.5484
Trichomonas vaginalis sulfite reductase, putative 0.0091 0.6995 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1765 0.2321
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.6995 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0088 0.6632 0.8342
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0091 0.6995 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.4161 0.4051
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0091 0.6995 1
Giardia lamblia Nitric oxide synthase, inducible 0.0081 0.6006 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0091 0.6995 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0091 0.6995 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0097 0.7562 1
Plasmodium falciparum glutathione reductase 0.0038 0.1948 0.1946
Toxoplasma gondii thioredoxin reductase 0.0038 0.1948 0.3554
Loa Loa (eye worm) glutathione reductase 0.0038 0.1948 0.2785
Echinococcus multilocularis methionine synthase reductase 0.0056 0.3667 0.5112
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.1948 0.1946
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1622 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0045 0.2611 0.5484
Leishmania major cytochrome P450 reductase, putative 0.0081 0.6006 0.8421
Loa Loa (eye worm) hypothetical protein 0.0091 0.6995 1
Schistosoma mansoni cytochrome P450 reductase 0.0091 0.6995 0.6939
Schistosoma mansoni bromodomain containing protein 0.0064 0.4408 0.4303
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0035 0.1622 0.1425
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0091 0.6995 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0056 0.3667 0.5241
Chlamydia trachomatis sulfite reductase 0.0056 0.3667 0.5
Plasmodium vivax glutathione reductase, putative 0.0038 0.1948 0.1946
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1622 0.5
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0035 0.1622 0.1425
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.6995 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.4062 0.5693
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0097 0.7562 1
Schistosoma mansoni diflavin oxidoreductase 0.0045 0.2611 0.2472
Loa Loa (eye worm) FAD binding domain-containing protein 0.0091 0.6995 1
Trypanosoma cruzi p450 reductase, putative 0.0091 0.6995 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0088 0.6632 0.8342
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0091 0.6995 1
Leishmania major trypanothione reductase 0.0038 0.1948 0.1946
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0091 0.6995 1
Brugia malayi FAD binding domain containing protein 0.0056 0.3667 0.4712
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0091 0.6995 1
Plasmodium falciparum nitric oxide synthase, putative 0.0091 0.6995 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0088 0.6632 0.8342
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1765 0.2321
Brugia malayi flavodoxin family protein 0.0035 0.1622 0.1464
Brugia malayi FAD binding domain containing protein 0.0091 0.6995 1
Brugia malayi flavodoxin family protein 0.0091 0.6995 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0471 0.0292
Brugia malayi Bromodomain containing protein 0.0039 0.1994 0.2055
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1622 0.1425
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.4161 1
Brugia malayi hypothetical protein 0.0026 0.0729 0.0045
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0035 0.1622 0.1425
Echinococcus multilocularis thioredoxin glutathione reductase 0.0039 0.1997 0.2661
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0471 0.0421
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0091 0.6995 1
Plasmodium falciparum thioredoxin reductase 0.0038 0.1948 0.1946
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0287 0.041
Brugia malayi Bromodomain containing protein 0.0076 0.5541 0.7689
Mycobacterium tuberculosis Probable reductase 0.0088 0.6632 0.8342
Schistosoma mansoni NADPH flavin oxidoreductase 0.0046 0.2677 0.2539
Giardia lamblia Hypothetical protein 0.0081 0.6006 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0091 0.6995 1
Echinococcus granulosus methionine synthase reductase 0.0056 0.3667 0.5112
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0035 0.1622 0.1425
Schistosoma mansoni hypothetical protein 0.0021 0.0287 0.0104
Mycobacterium tuberculosis Probable oxidoreductase 0.0097 0.7562 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0081 0.6006 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1622 0.5
Brugia malayi glutathione reductase 0.0038 0.1948 0.1983
Loa Loa (eye worm) hypothetical protein 0.0072 0.5127 0.733
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.4161 0.3941
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1622 0.5
Plasmodium vivax flavodoxin domain containing protein 0.0081 0.6006 0.8421
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0097 0.7562 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.4161 0.5838
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0091 0.6995 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0091 0.6995 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0039 0.1997 0.2661
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.4161 0.4051
Treponema pallidum flavodoxin 0.0035 0.1622 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0471 0.0421
Entamoeba histolytica type A flavoprotein, putative 0.0035 0.1622 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.1948 0.2785
Brugia malayi Thioredoxin reductase 0.0038 0.1948 0.1983
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.4161 0.5838
Trypanosoma brucei trypanothione reductase 0.0038 0.1948 0.1946
Leishmania major hypothetical protein, conserved 0.0035 0.1622 0.1425
Loa Loa (eye worm) hypothetical protein 0.0026 0.0729 0.1042
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.1948 0.1946
Loa Loa (eye worm) hypothetical protein 0.0043 0.2414 0.3451
Loa Loa (eye worm) hypothetical protein 0.0039 0.2001 0.286
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.4062 0.5693
Mycobacterium tuberculosis Probable dehydrogenase 0.0088 0.6632 0.8342
Leishmania major p450 reductase, putative 0.0091 0.6995 1
Loa Loa (eye worm) flavodoxin family protein 0.0035 0.1622 0.2318

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.04 uM Inhibition of human iNOS ChEMBL. 18849972
IC50 (binding) = 0.05 uM Inhibition of human nNOS ChEMBL. 18849972
IC50 (binding) = 0.2 uM Inhibition of human eNOS ChEMBL. 18849972

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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